CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10219_p0 (4683)

Formula C₄₅H₇₃NO₁₄

MW 852.07

InChIKey TYNQWWGVEGFKRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 60

Number_Rings 9

Number_Bonds 141

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 26

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.28

logP 1.1207

PSA 220.46

MR 221.024

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -645.86465

PM7_Total_Energy_ev -10834.48463

PM7_Electronic_Energy_ev -142295.70642

PM7_Dipole_Debye 5.35377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 761.56

PM7_COSMO_Volue_cubic_ang 1050.52

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.05

PM7_Electronigativity_ev 4.05

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 1.8533898305084746

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[[(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]-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-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)OC8C(C(C(C(O8)C)O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3

InChI_3D 1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,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:39,40,41,42,43,44,6,1,3,7,8,5,9,10,4,11,12,45,17,18,31,32,2,21,13,14,15,19,20,33,16,25,26,22,23,28,29,24,27,30,34,35,36,37,38,46,57,53,54,50,51,55,56,52,47,48,58,49,59,60/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s37;s38;s33;s12s19s20;s31s34;s32s35;s33s36;s22;s23;s24;s25;s26;s28;s29;s45;s21s36;s27s34;s30s35;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;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;/rC:4.97,8.7094,0;4.3197,7.9497,0;4.6372,9.6524,0;4.6525,7.0067,0;2.0208,9.2593,0;2.3168,15.2607,0;1.6665,14.501,0;3.0192,6.4303,0;2.6864,7.3733,0;1.688,10.2023,0;3.7994,11.657,0;3.6327,14.1344,0;3.6541,9.8357,0;3.0039,9.076,0;3.3213,10.7787,0;2.2088,11.9536,0;3.2999,15.0774,0;1.5212,12.6797,0;1.9993,13.558,0;3.1119,12.3831,0;4.0022,6.247,0;;7.7404,3.8232,0;2.4235,2.8768,0;-.8675,.4975,0;7.7404,2.8232,0;1.5589,3.3794,0;.8675,.4975,0;6.8773,4.3283,0;3.2939,3.3692,0;-.8675,1.5027,0;6.8685,2.3231,0;1.5648,4.3846,0;.8675,1.5027,0;6.0053,3.8282,0;3.2998,4.3744,0;3.3366,8.133,0;2.3383,10.962,0;5.0262,15.3644,0;.0801,13.6724,0;-1.4725,3.1448,0;5.745,.9814,0;3.6694,7.19,0;.6609,11.4608,0;.9695,6.0302,0;2.9824,13.3747,0;0,2.0104,0;5.9965,2.8231,0;2.4353,4.8872,0;1.1236,-1.3417,0;8.3453,5.4654,0;3.5392,1.5286,0;-1.4629,-1.1481,0;9.4641,3.1254,0;1.8525,.6702,0;6.2375,5.0968,0;.6293,6.9705,0;3.651,5.3107,0;1.2132,2.441,0;5.0193,3.6613,0;5.4615,8.6177,0;5.1304,9.7344,0;4.6421,10.1524,0;4.9701,6.6205,0;5.0879,7.2524,0;1.5276,9.1773,0;2.0159,8.7593,0;2.4924,15.7288,0;1.8863,15.5149,0;1.3489,14.8871,0;1.2311,14.2552,0;2.5259,6.3483,0;3.0143,5.9303,0;2.3688,7.7594,0;2.2509,7.1275,0;1.3704,10.5884,0;1.2526,9.9565,0;4.2112,11.3733,0;4.1246,12.0368,0;3.9503,13.7482,0;4.0681,14.3801,0;3.1626,9.9273,0;3.4954,8.9843,0;3.8197,10.7389,0;2.3005,12.4451,0;3.3048,15.5774,0;1.1961,12.2998,0;2.3245,13.9378,0;3.5634,12.5979,0;4.4328,5.9927,0;-.321,-.3833,0;8.2327,3.7355,0;2.1002,2.4954,0;-1.36,.5838,0;7.9105,2.353,0;1.067,3.4686,0;1.0376,.0273,0;7.2005,4.7097,0;3.4612,2.898,0;-1.3597,1.4149,0;7.1895,1.9398,0;1.0721,4.2997,0;1.3597,1.4149,0;5.8366,4.2989,0;3.7915,4.2837,0;5.1082,14.8711,0;4.9442,15.8576,0;5.5194,15.4464,0;.3637,14.0842,0;-.2036,13.2607,0;-.3317,13.9561,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.1283,.6604,0;5.3616,1.3024,0;5.424,.598,0;3.1979,7.0236,0;4.1409,7.3564,0;3.8358,6.7185,0;.8034,11.9401,0;.5183,10.9816,0;.1816,11.6033,0;.4993,5.8601,0;1.4397,6.2003,0;.9521,-1.8113,0;8.8381,5.5503,0;3.365,1.0599,0;-1.9551,-1.2359,0;9.7852,2.7421,0;2.1735,.2869,0;6.4103,5.566,0;.137,7.0583,0;

Duplicates ChEBI10219_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.sdf

Formula	C₄₅H₇₃NO₁₄
MW	852.07
InChIKey	TYNQWWGVEGFKRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	60
Number_Rings	9
Number_Bonds	141
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	26
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.28
logP	1.1207
PSA	220.46
MR	221.024
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-645.86465
PM7_Total_Energy_ev	-10834.48463
PM7_Electronic_Energy_ev	-142295.70642
PM7_Dipole_Debye	5.35377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	761.56
PM7_COSMO_Volue_cubic_ang	1050.52
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.05
PM7_Electronigativity_ev	4.05
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	1.8533898305084746
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[[(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]-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-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)OC8C(C(C(C(O8)C)O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
InChI_3D	1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,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:39,40,41,42,43,44,6,1,3,7,8,5,9,10,4,11,12,45,17,18,31,32,2,21,13,14,15,19,20,33,16,25,26,22,23,28,29,24,27,30,34,35,36,37,38,46,57,53,54,50,51,55,56,52,47,48,58,49,59,60/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s37;s38;s33;s12s19s20;s31s34;s32s35;s33s36;s22;s23;s24;s25;s26;s28;s29;s45;s21s36;s27s34;s30s35;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;s44;s45;s45;s50;s51;s52;s53;s54;s55;s56;s57;/rC:4.97,8.7094,0;4.3197,7.9497,0;4.6372,9.6524,0;4.6525,7.0067,0;2.0208,9.2593,0;2.3168,15.2607,0;1.6665,14.501,0;3.0192,6.4303,0;2.6864,7.3733,0;1.688,10.2023,0;3.7994,11.657,0;3.6327,14.1344,0;3.6541,9.8357,0;3.0039,9.076,0;3.3213,10.7787,0;2.2088,11.9536,0;3.2999,15.0774,0;1.5212,12.6797,0;1.9993,13.558,0;3.1119,12.3831,0;4.0022,6.247,0;;7.7404,3.8232,0;2.4235,2.8768,0;-.8675,.4975,0;7.7404,2.8232,0;1.5589,3.3794,0;.8675,.4975,0;6.8773,4.3283,0;3.2939,3.3692,0;-.8675,1.5027,0;6.8685,2.3231,0;1.5648,4.3846,0;.8675,1.5027,0;6.0053,3.8282,0;3.2998,4.3744,0;3.3366,8.133,0;2.3383,10.962,0;5.0262,15.3644,0;.0801,13.6724,0;-1.4725,3.1448,0;5.745,.9814,0;3.6694,7.19,0;.6609,11.4608,0;.9695,6.0302,0;2.9824,13.3747,0;0,2.0104,0;5.9965,2.8231,0;2.4353,4.8872,0;1.1236,-1.3417,0;8.3453,5.4654,0;3.5392,1.5286,0;-1.4629,-1.1481,0;9.4641,3.1254,0;1.8525,.6702,0;6.2375,5.0968,0;.6293,6.9705,0;3.651,5.3107,0;1.2132,2.441,0;5.0193,3.6613,0;5.4615,8.6177,0;5.1304,9.7344,0;4.6421,10.1524,0;4.9701,6.6205,0;5.0879,7.2524,0;1.5276,9.1773,0;2.0159,8.7593,0;2.4924,15.7288,0;1.8863,15.5149,0;1.3489,14.8871,0;1.2311,14.2552,0;2.5259,6.3483,0;3.0143,5.9303,0;2.3688,7.7594,0;2.2509,7.1275,0;1.3704,10.5884,0;1.2526,9.9565,0;4.2112,11.3733,0;4.1246,12.0368,0;3.9503,13.7482,0;4.0681,14.3801,0;3.1626,9.9273,0;3.4954,8.9843,0;3.8197,10.7389,0;2.3005,12.4451,0;3.3048,15.5774,0;1.1961,12.2998,0;2.3245,13.9378,0;3.5634,12.5979,0;4.4328,5.9927,0;-.321,-.3833,0;8.2327,3.7355,0;2.1002,2.4954,0;-1.36,.5838,0;7.9105,2.353,0;1.067,3.4686,0;1.0376,.0273,0;7.2005,4.7097,0;3.4612,2.898,0;-1.3597,1.4149,0;7.1895,1.9398,0;1.0721,4.2997,0;1.3597,1.4149,0;5.8366,4.2989,0;3.7915,4.2837,0;5.1082,14.8711,0;4.9442,15.8576,0;5.5194,15.4464,0;.3637,14.0842,0;-.2036,13.2607,0;-.3317,13.9561,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.1283,.6604,0;5.3616,1.3024,0;5.424,.598,0;3.1979,7.0236,0;4.1409,7.3564,0;3.8358,6.7185,0;.8034,11.9401,0;.5183,10.9816,0;.1816,11.6033,0;.4993,5.8601,0;1.4397,6.2003,0;.9521,-1.8113,0;8.8381,5.5503,0;3.365,1.0599,0;-1.9551,-1.2359,0;9.7852,2.7421,0;2.1735,.2869,0;6.4103,5.566,0;.137,7.0583,0;
Duplicates	ChEBI10219_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10219_p0.sdf