CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9188_p0 (4147)

Formula C₄₅H₇₃NO₁₅

MW 868.07

InChIKey ZGVSETXHNHBTRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 61

Number_Rings 9

Number_Bonds 142

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 26

ONatoms 16

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.79

logP 0.0931

PSA 240.69

MR 222.186

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.32548

PM7_Total_Energy_ev -11129.17789

PM7_Electronic_Energy_ev -147233.12428

PM7_Dipole_Debye 7.74566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 770.83

PM7_COSMO_Volue_cubic_ang 1059.74

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -3.8895

PM7_Electronigativity_ev 3.8895

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 1.659704909489852

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},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-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(C6N5CC(CC6)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@@H]3N4C[C@H](CC3)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/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3

InChI_3D 1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/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-/m0/s1

AuxInfo 1/0/N:39,40,41,42,43,6,1,3,7,8,5,9,10,4,11,12,44,45,17,18,31,2,21,13,14,15,19,20,32,33,16,25,26,27,22,23,28,29,24,30,34,35,36,37,38,46,57,58,52,53,54,50,51,55,56,47,59,48,49,60,61/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;;;;s22;s23;s24;s22;s23;s24;s25;s26;s27;s28;s29;s30;s2s9s14;s10s15s16;s17;s18;s31;s37;s38;s32;s33;s12s19s20;s31s34;s32s35;s33s36;s22;s23;s25;s26;s27;s28;s29;s44;s45;s21s36;s24s35;s30s34;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;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:5.3576,-.7312,0;5.0221,.2108,0;6.3412,-.9117,0;4.0385,.3912,0;7.3018,1.5536,0;12.3606,-1.6888,0;12.025,-.7468,0;4.351,2.0949,0;5.3346,1.9144,0;8.2853,1.3731,0;8.4969,-1.1822,0;10.7289,-2.27,0;6.9892,-.1501,0;6.6537,.792,0;7.9728,-.3305,0;9.5454,.0501,0;11.7125,-2.4504,0;10.5174,.2853,0;11.0414,-.5664,0;9.4688,-.947,0;3.7029,1.3333,0;;-2.1413,4.0398,0;1.5648,4.3794,0;-.8675,.4975,0;-2.1442,5.0398,0;2.4309,4.8794,0;.8675,.4975,0;-1.2767,3.5372,0;1.5589,3.3794,0;-.8675,1.5027,0;-1.2737,5.5424,0;3.2999,4.3742,0;.8675,1.5027,0;-.4062,4.0398,0;2.428,2.8742,0;5.6701,.9724,0;8.6209,.4311,0;13.222,-3.3359,0;12.0955,1.0416,0;-2.5903,1.1954,0;4.6865,1.1528,0;9.8881,1.638,0;-.1541,6.8874,0;5.0236,4.072,0;10.3934,-1.328,0;0,2.0104,0;-.4002,5.045,0;3.3029,3.369,0;1.1236,-1.3417,0;-2.4842,3.1004,0;-1.4629,-1.1481,0;-3.867,4.7326,0;1.3074,6.2211,0;1.8525,.6702,0;-.6347,2.7706,0;.4857,7.656,0;6.0086,3.8993,0;3.0654,2.1037,0;.5793,4.2096,0;1.2132,2.441,0;5.0335,-1.112,0;6.1669,-1.3803,0;6.7724,-1.1646,0;3.5455,.3078,0;4.035,-.1087,0;7.476,2.0222,0;6.8705,1.8065,0;12.6793,-2.0741,0;12.7953,-1.4418,0;12.518,-.6634,0;12.0285,-.2468,0;4.5252,2.5635,0;3.9197,2.3478,0;5.8276,1.9979,0;5.338,2.4144,0;8.7783,1.4565,0;8.2888,1.8731,0;8.046,-1.3983,0;8.6646,-1.6532,0;10.2359,-2.3534,0;10.7255,-2.77,0;6.4974,-.0599,0;7.1455,.7017,0;7.6904,-.7431,0;9.9262,-.2739,0;11.5382,-2.9191,0;10.3496,.7563,0;11.2092,-1.0374,0;9.4305,-1.4455,0;3.2682,1.0863,0;-.321,-.3833,0;-2.6338,4.1261,0;1.3947,4.8496,0;-1.36,.5838,0;-2.3157,5.5095,0;2.753,5.2617,0;1.0376,.0273,0;-1.5988,3.1548,0;1.067,3.4686,0;-1.0404,1.9719,0;-1.5958,5.9248,0;3.4714,4.8438,0;1.3597,1.4149,0;-.2361,3.5697,0;2.1047,2.4928,0;12.969,-3.7672,0;13.4749,-2.9046,0;13.6532,-3.5889,0;11.8795,1.4925,0;12.3116,.5907,0;12.5464,1.2577,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;4.7767,1.6446,0;4.5963,.661,0;4.1947,1.2431,0;10.2329,1.276,0;9.5432,2.0001,0;10.2501,1.9829,0;-.5384,7.2073,0;.2302,6.5675,0;5.11,4.5644,0;4.9373,3.5795,0;.9521,-1.8113,0;-2.9767,3.0141,0;-1.9551,-1.2359,0;-4.1892,5.115,0;1.4789,6.6908,0;2.1735,.2869,0;-.1422,2.8569,0;.3128,8.1251,0;6.3296,4.2826,0;

Duplicates ChEBI9188_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.sdf

Formula	C₄₅H₇₃NO₁₅
MW	868.07
InChIKey	ZGVSETXHNHBTRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	61
Number_Rings	9
Number_Bonds	142
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	26
ONatoms	16
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.79
logP	0.0931
PSA	240.69
MR	222.186
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.32548
PM7_Total_Energy_ev	-11129.17789
PM7_Electronic_Energy_ev	-147233.12428
PM7_Dipole_Debye	7.74566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	770.83
PM7_COSMO_Volue_cubic_ang	1059.74
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-3.8895
PM7_Electronigativity_ev	3.8895
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	1.659704909489852
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},7~{S},10~{R},11~{S},14~{S},15~{R},16~{S},17~{R},20~{S},22~{S},23~{S})-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-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(C6N5CC(CC6)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@@H]3N4C[C@H](CC3)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/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
InChI_3D	1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/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-/m0/s1
AuxInfo	1/0/N:39,40,41,42,43,6,1,3,7,8,5,9,10,4,11,12,44,45,17,18,31,2,21,13,14,15,19,20,32,33,16,25,26,27,22,23,28,29,24,30,34,35,36,37,38,46,57,58,52,53,54,50,51,55,56,47,59,48,49,60,61/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;s3;s5s13;s11s13;;s6s12;s16;s7s18;s11s16;s4s8;;;;s22;s23;s24;s22;s23;s24;s25;s26;s27;s28;s29;s30;s2s9s14;s10s15s16;s17;s18;s31;s37;s38;s32;s33;s12s19s20;s31s34;s32s35;s33s36;s22;s23;s25;s26;s27;s28;s29;s44;s45;s21s36;s24s35;s30s34;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;s36;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;s58;/rC:5.3576,-.7312,0;5.0221,.2108,0;6.3412,-.9117,0;4.0385,.3912,0;7.3018,1.5536,0;12.3606,-1.6888,0;12.025,-.7468,0;4.351,2.0949,0;5.3346,1.9144,0;8.2853,1.3731,0;8.4969,-1.1822,0;10.7289,-2.27,0;6.9892,-.1501,0;6.6537,.792,0;7.9728,-.3305,0;9.5454,.0501,0;11.7125,-2.4504,0;10.5174,.2853,0;11.0414,-.5664,0;9.4688,-.947,0;3.7029,1.3333,0;;-2.1413,4.0398,0;1.5648,4.3794,0;-.8675,.4975,0;-2.1442,5.0398,0;2.4309,4.8794,0;.8675,.4975,0;-1.2767,3.5372,0;1.5589,3.3794,0;-.8675,1.5027,0;-1.2737,5.5424,0;3.2999,4.3742,0;.8675,1.5027,0;-.4062,4.0398,0;2.428,2.8742,0;5.6701,.9724,0;8.6209,.4311,0;13.222,-3.3359,0;12.0955,1.0416,0;-2.5903,1.1954,0;4.6865,1.1528,0;9.8881,1.638,0;-.1541,6.8874,0;5.0236,4.072,0;10.3934,-1.328,0;0,2.0104,0;-.4002,5.045,0;3.3029,3.369,0;1.1236,-1.3417,0;-2.4842,3.1004,0;-1.4629,-1.1481,0;-3.867,4.7326,0;1.3074,6.2211,0;1.8525,.6702,0;-.6347,2.7706,0;.4857,7.656,0;6.0086,3.8993,0;3.0654,2.1037,0;.5793,4.2096,0;1.2132,2.441,0;5.0335,-1.112,0;6.1669,-1.3803,0;6.7724,-1.1646,0;3.5455,.3078,0;4.035,-.1087,0;7.476,2.0222,0;6.8705,1.8065,0;12.6793,-2.0741,0;12.7953,-1.4418,0;12.518,-.6634,0;12.0285,-.2468,0;4.5252,2.5635,0;3.9197,2.3478,0;5.8276,1.9979,0;5.338,2.4144,0;8.7783,1.4565,0;8.2888,1.8731,0;8.046,-1.3983,0;8.6646,-1.6532,0;10.2359,-2.3534,0;10.7255,-2.77,0;6.4974,-.0599,0;7.1455,.7017,0;7.6904,-.7431,0;9.9262,-.2739,0;11.5382,-2.9191,0;10.3496,.7563,0;11.2092,-1.0374,0;9.4305,-1.4455,0;3.2682,1.0863,0;-.321,-.3833,0;-2.6338,4.1261,0;1.3947,4.8496,0;-1.36,.5838,0;-2.3157,5.5095,0;2.753,5.2617,0;1.0376,.0273,0;-1.5988,3.1548,0;1.067,3.4686,0;-1.0404,1.9719,0;-1.5958,5.9248,0;3.4714,4.8438,0;1.3597,1.4149,0;-.2361,3.5697,0;2.1047,2.4928,0;12.969,-3.7672,0;13.4749,-2.9046,0;13.6532,-3.5889,0;11.8795,1.4925,0;12.3116,.5907,0;12.5464,1.2577,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;4.7767,1.6446,0;4.5963,.661,0;4.1947,1.2431,0;10.2329,1.276,0;9.5432,2.0001,0;10.2501,1.9829,0;-.5384,7.2073,0;.2302,6.5675,0;5.11,4.5644,0;4.9373,3.5795,0;.9521,-1.8113,0;-2.9767,3.0141,0;-1.9551,-1.2359,0;-4.1892,5.115,0;1.4789,6.6908,0;2.1735,.2869,0;-.1422,2.8569,0;.3128,8.1251,0;6.3296,4.2826,0;
Duplicates	ChEBI9188_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9188_p0.sdf