CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17103_p7 (13342)

Formula C₄₅H₇₄NO₁₆

MW 885.08

InChIKey QCTMYNGDIBTNSK-XQRNGKTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 136

Number_Heavy_Atoms 62

Number_Rings 9

Number_Bonds 144

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 26

ONatoms 17

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 1.67

logP 0.3301

PSA 263.29

MR 224.178

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.52711

PM7_Total_Energy_ev -11432.0598

PM7_Electronic_Energy_ev -151477.24905

PM7_Dipole_Debye 45.13406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -3.021

PM7_COSMO_Area_square_ang 778.21

PM7_COSMO_Volue_cubic_ang 1073.97

PM7_Electron_Affinity_ev 3.021

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -6.92

PM7_Electronigativity_ev 6.92

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 6.1408566299051035

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/fC45H74NO16/h46H/q+1

InChI_3D 1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

AuxInfo 1/1/N:39,40,41,42,43,1,3,6,7,5,8,9,10,4,11,12,44,45,17,18,30,2,20,13,14,15,19,31,32,16,24,25,26,21,22,27,28,23,29,33,34,35,36,37,38,46,58,59,53,54,55,51,52,56,57,48,60,49,50,61,62,47/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;;;;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s8s14;s9s15s16;s10s18;s17;s18;s30;s36;s37;s31;s32;s12s38;s19s38;s30s33;s31s34;s32s35;s21;s22;s24;s25;s26;s27;s28;s44;s45;s20s35;s23s34;s29s33;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s46;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-13.3249,-4.3534,0;-14.2718,-9.5767,0;-9.9223,-8.5473,0;-13.979,-5.1099,0;-13.9438,-10.5215,0;-8.9396,-8.7327,0;-12.3416,-4.536,0;-13.6221,-8.8166,0;-10.2586,-7.6055,0;-13.6466,-6.0585,0;-12.956,-10.7079,0;-8.2865,-7.9685,0;-12.0092,-5.4847,0;-12.6343,-9.003,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-15.374,-6.3383,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.4546,-11.6069,0;-6.7598,-7.1132,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.66,-6.2507,0;-12.2963,-9.9496,0;-8.6162,-7.019,0;-12.7082,-2.7157,0;-15.3818,-8.2238,0;-15.0851,-3.7537,0;-15.6713,-10.8013,0;-9.5561,-10.3705,0;-10.615,-4.2512,0;-13.2697,-7.8807,0;-10.5967,-12.1206,0;-5.8874,-6.6245,0;-9.2587,-5.9034,0;-11.6481,-8.8373,0;-11.3726,-6.2559,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-13.7546,-4.0979,0;-14.708,-9.8211,0;-9.9273,-9.0473,0;-14.4152,-5.3542,0;-13.9503,-11.0214,0;-8.5091,-8.987,0;-12.3366,-4.0361,0;-14.0525,-8.5622,0;-10.6933,-7.8524,0;-13.6545,-6.5584,0;-13.1336,-11.1753,0;-7.9694,-8.3551,0;-11.5737,-5.239,0;-12.6293,-8.503,0;-10.0367,-6.5883,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-15.454,-5.8447,0;-15.2941,-6.8318,0;-15.8676,-6.4182,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-11.7115,-12.0359,0;-11.1978,-11.1779,0;-6.5154,-7.5495,0;-7.0042,-6.677,0;-2.2368,-.0846,0;-13.0254,-2.3291,0;-15.8752,-8.3052,0;-15.5787,-3.8337,0;-15.8488,-11.2687,0;-9.239,-10.757,0;-10.4388,-3.7833,0;-12.7764,-7.7993,0;-10.6046,-12.6206,0;-5.4576,-6.8801,0;-1.915,.4729,0;

Duplicates DB17103_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.sdf

Formula	C₄₅H₇₄NO₁₆
MW	885.08
InChIKey	QCTMYNGDIBTNSK-XQRNGKTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	136
Number_Heavy_Atoms	62
Number_Rings	9
Number_Bonds	144
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	26
ONatoms	17
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	1.67
logP	0.3301
PSA	263.29
MR	224.178
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.52711
PM7_Total_Energy_ev	-11432.0598
PM7_Electronic_Energy_ev	-151477.24905
PM7_Dipole_Debye	45.13406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-3.021
PM7_COSMO_Area_square_ang	778.21
PM7_COSMO_Volue_cubic_ang	1073.97
PM7_Electron_Affinity_ev	3.021
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-6.92
PM7_Electronigativity_ev	6.92
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	6.1408566299051035
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(C[NH2+]6)C)C)C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](C[NH2+]3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/fC45H74NO16/h46H/q+1
InChI_3D	1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
AuxInfo	1/1/N:39,40,41,42,43,1,3,6,7,5,8,9,10,4,11,12,44,45,17,18,30,2,20,13,14,15,19,31,32,16,24,25,26,21,22,27,28,23,29,33,34,35,36,37,38,46,58,59,53,54,55,51,52,56,57,48,60,49,50,61,62,47/F:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;s5;s6;;;s3;s5s13;s11s13;;s6s12;s16;s11s16;s4s7;;;;s21;s22;s23;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s8s14;s9s15s16;s10s18;s17;s18;s30;s36;s37;s31;s32;s12s38;s19s38;s30s33;s31s34;s32s35;s21;s22;s24;s25;s26;s27;s28;s44;s45;s20s35;s23s34;s29s33;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s46;/rC:-6.0452,-4.7792,0;-6.9114,-4.2723,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-13.3249,-4.3534,0;-14.2718,-9.5767,0;-9.9223,-8.5473,0;-13.979,-5.1099,0;-13.9438,-10.5215,0;-8.9396,-8.7327,0;-12.3416,-4.536,0;-13.6221,-8.8166,0;-10.2586,-7.6055,0;-13.6466,-6.0585,0;-12.956,-10.7079,0;-8.2865,-7.9685,0;-12.0092,-5.4847,0;-12.6343,-9.003,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-15.374,-6.3383,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.4546,-11.6069,0;-6.7598,-7.1132,0;-1.7445,.0029,0;-1.76,-2.013,0;-12.66,-6.2507,0;-12.2963,-9.9496,0;-8.6162,-7.019,0;-12.7082,-2.7157,0;-15.3818,-8.2238,0;-15.0851,-3.7537,0;-15.6713,-10.8013,0;-9.5561,-10.3705,0;-10.615,-4.2512,0;-13.2697,-7.8807,0;-10.5967,-12.1206,0;-5.8874,-6.6245,0;-9.2587,-5.9034,0;-11.6481,-8.8373,0;-11.3726,-6.2559,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-13.7546,-4.0979,0;-14.708,-9.8211,0;-9.9273,-9.0473,0;-14.4152,-5.3542,0;-13.9503,-11.0214,0;-8.5091,-8.987,0;-12.3366,-4.0361,0;-14.0525,-8.5622,0;-10.6933,-7.8524,0;-13.6545,-6.5584,0;-13.1336,-11.1753,0;-7.9694,-8.3551,0;-11.5737,-5.239,0;-12.6293,-8.503,0;-10.0367,-6.5883,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-15.454,-5.8447,0;-15.2941,-6.8318,0;-15.8676,-6.4182,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-11.7115,-12.0359,0;-11.1978,-11.1779,0;-6.5154,-7.5495,0;-7.0042,-6.677,0;-2.2368,-.0846,0;-13.0254,-2.3291,0;-15.8752,-8.3052,0;-15.5787,-3.8337,0;-15.8488,-11.2687,0;-9.239,-10.757,0;-10.4388,-3.7833,0;-12.7764,-7.7993,0;-10.6046,-12.6206,0;-5.4576,-6.8801,0;-1.915,.4729,0;
Duplicates	DB17103_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17103_p7.sdf