CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193155_s0_t0 (2535623)

Formula C₃₉H₆₁N₃O₆

MW 667.93

InChIKey STSFNMXJQKWHLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 115

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 7.1448

PSA 115.67

MR 188.07

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.08171

PM7_Total_Energy_ev -7943.28008

PM7_Electronic_Energy_ev -107181.09549

PM7_Dipole_Debye 7.20742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 573.11

PM7_COSMO_Volue_cubic_ang 875.19

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 2.587598597721297

OPENEYE_Name 6-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)hexyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

SMILES c1[n-][n+](cn1)CCCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C

Canonical_SMILES COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCCn1[nH]cnc1)(C)C

InChI 1/C39H61N3O6/c1-25(2)26-13-16-39(34(45)47-20-12-10-9-11-19-42-24-40-23-41-42)18-17-36(5)27(32(26)39)21-28(43)33-37(36,6)15-14-29-35(3,4)48-30(38(29,33)7)22-31(44)46-8/h23-24,26-30,32-33,43H,1,9-22H2,2-8H3

InChI_3D 1S/C39H62N3O6/c1-25(2)26-13-16-39(34(45)47-20-12-10-9-11-19-42-24-40-23-41-42)18-17-36(5)27(32(26)39)21-28(43)33-37(36,6)15-14-29-35(3,4)48-30(38(29,33)7)22-31(44)46-8/h23-24,26-30,32-33,43H,1,9-22H2,2-8H3,(H,40,41)/t26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39-/m0/s1

AuxInfo 1/0/N:3,26,30,31,27,28,29,32,34,35,36,37,7,8,11,9,12,10,38,39,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,41,40,42,46,44,43,48,47,45/E:(3,4)/CRV:42.5/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s37;s1;d1s2;d2s38s40;d5;d6;s20s25;s19;s5s39;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s46;/rC:;-1.308,.9518,0;2.1075,12.123,0;1.2976,12.7096,0;-1.3782,9.0413,0;-4.3403,17.8619,0;.2013,11.1301,0;-5.5334,12.7293,0;-.4667,10.3859,0;-2.2938,10.3831,0;-4.7235,12.1428,0;-3.1037,10.9697,0;-1.9848,13.3672,0;-.3,11.9954,0;-5.4304,13.724,0;-2.0878,12.3725,0;-1.2779,11.7859,0;-3.7076,13.5456,0;-2.7947,13.9537,0;-4.6236,15.1265,0;-1.3809,10.7913,0;-3.0007,11.9644,0;-3.8106,12.5509,0;-4.5175,14.1321,0;-6.1007,14.4661,0;1.4006,13.7043,0;-2.8977,12.959,0;-4.6205,13.1375,0;-6.0344,15.0048,0;-7.2697,13.1638,0;-7.5181,15.4926,0;-5.0472,19.4431,0;-4.4433,16.8672,0;-.5053,4.5426,0;-.5068,5.5426,0;-.5038,3.5426,0;-.5083,6.5426,0;-.5022,2.5426,0;-.5099,7.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2434,8.5399,0;-3.4274,18.27,0;-5.602,15.3329,0;-3.3551,14.7819,0;-.5114,8.5426,0;-5.1502,18.4484,0;.2934,-.4049,0;-1.7836,1.1061,0;2.564,12.3271,0;2.056,11.6257,0;.6054,11.4246,0;.5364,10.759,0;-5.7519,12.2796,0;-6.0143,12.8664,0;-.0617,10.0927,0;-.716,9.9525,0;-2.0136,9.969,0;-2.6529,10.0353,0;-4.4433,11.7287,0;-5.0827,11.7949,0;-3.3222,10.52,0;-3.5845,11.1068,0;-1.7663,13.8169,0;-1.5039,13.2301,0;-.4553,12.4706,0;-5.9057,13.5688,0;-2.1393,11.8752,0;-1.1746,12.2752,0;-3.6561,14.0429,0;-2.4355,14.3016,0;-4.1236,15.1273,0;.9033,13.7558,0;1.8979,13.6528,0;1.4521,14.2016,0;-3.395,13.0105,0;-2.4003,12.9075,0;-2.8462,13.4564,0;-4.9138,12.7325,0;-4.3273,13.5424,0;-5.0255,13.4307,0;-6.2837,14.5714,0;-5.7851,15.4382,0;-6.4678,15.2542,0;-6.8976,12.8298,0;-7.6418,13.4978,0;-7.6037,12.7917,0;-7.8113,15.0876,0;-7.2248,15.8975,0;-7.923,15.7859,0;-5.5445,19.4946,0;-4.5499,19.3916,0;-4.9957,19.9404,0;-3.946,16.8157,0;-4.9406,16.9187,0;-.0053,4.5434,0;-1.0053,4.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0083,6.5434,0;-1.0083,6.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0099,7.5418,0;-.0099,7.5434,0;-3.1366,15.2316,0;

Duplicates CHEMBL5193155_s0_t0;CHEMBL5193155_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.sdf

Formula	C₃₉H₆₁N₃O₆
MW	667.93
InChIKey	STSFNMXJQKWHLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	115
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	7.1448
PSA	115.67
MR	188.07
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.08171
PM7_Total_Energy_ev	-7943.28008
PM7_Electronic_Energy_ev	-107181.09549
PM7_Dipole_Debye	7.20742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	573.11
PM7_COSMO_Volue_cubic_ang	875.19
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	2.587598597721297
OPENEYE_Name	6-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)hexyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate
SMILES	c1[n-][n+](cn1)CCCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C
Canonical_SMILES	COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCCn1[nH]cnc1)(C)C
InChI	1/C39H61N3O6/c1-25(2)26-13-16-39(34(45)47-20-12-10-9-11-19-42-24-40-23-41-42)18-17-36(5)27(32(26)39)21-28(43)33-37(36,6)15-14-29-35(3,4)48-30(38(29,33)7)22-31(44)46-8/h23-24,26-30,32-33,43H,1,9-22H2,2-8H3
InChI_3D	1S/C39H62N3O6/c1-25(2)26-13-16-39(34(45)47-20-12-10-9-11-19-42-24-40-23-41-42)18-17-36(5)27(32(26)39)21-28(43)33-37(36,6)15-14-29-35(3,4)48-30(38(29,33)7)22-31(44)46-8/h23-24,26-30,32-33,43H,1,9-22H2,2-8H3,(H,40,41)/t26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39-/m0/s1
AuxInfo	1/0/N:3,26,30,31,27,28,29,32,34,35,36,37,7,8,11,9,12,10,38,39,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,41,40,42,46,44,43,48,47,45/E:(3,4)/CRV:42.5/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s37;s1;d1s2;d2s38s40;d5;d6;s20s25;s19;s5s39;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s46;/rC:;-1.308,.9518,0;2.1075,12.123,0;1.2976,12.7096,0;-1.3782,9.0413,0;-4.3403,17.8619,0;.2013,11.1301,0;-5.5334,12.7293,0;-.4667,10.3859,0;-2.2938,10.3831,0;-4.7235,12.1428,0;-3.1037,10.9697,0;-1.9848,13.3672,0;-.3,11.9954,0;-5.4304,13.724,0;-2.0878,12.3725,0;-1.2779,11.7859,0;-3.7076,13.5456,0;-2.7947,13.9537,0;-4.6236,15.1265,0;-1.3809,10.7913,0;-3.0007,11.9644,0;-3.8106,12.5509,0;-4.5175,14.1321,0;-6.1007,14.4661,0;1.4006,13.7043,0;-2.8977,12.959,0;-4.6205,13.1375,0;-6.0344,15.0048,0;-7.2697,13.1638,0;-7.5181,15.4926,0;-5.0472,19.4431,0;-4.4433,16.8672,0;-.5053,4.5426,0;-.5068,5.5426,0;-.5038,3.5426,0;-.5083,6.5426,0;-.5022,2.5426,0;-.5099,7.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2434,8.5399,0;-3.4274,18.27,0;-5.602,15.3329,0;-3.3551,14.7819,0;-.5114,8.5426,0;-5.1502,18.4484,0;.2934,-.4049,0;-1.7836,1.1061,0;2.564,12.3271,0;2.056,11.6257,0;.6054,11.4246,0;.5364,10.759,0;-5.7519,12.2796,0;-6.0143,12.8664,0;-.0617,10.0927,0;-.716,9.9525,0;-2.0136,9.969,0;-2.6529,10.0353,0;-4.4433,11.7287,0;-5.0827,11.7949,0;-3.3222,10.52,0;-3.5845,11.1068,0;-1.7663,13.8169,0;-1.5039,13.2301,0;-.4553,12.4706,0;-5.9057,13.5688,0;-2.1393,11.8752,0;-1.1746,12.2752,0;-3.6561,14.0429,0;-2.4355,14.3016,0;-4.1236,15.1273,0;.9033,13.7558,0;1.8979,13.6528,0;1.4521,14.2016,0;-3.395,13.0105,0;-2.4003,12.9075,0;-2.8462,13.4564,0;-4.9138,12.7325,0;-4.3273,13.5424,0;-5.0255,13.4307,0;-6.2837,14.5714,0;-5.7851,15.4382,0;-6.4678,15.2542,0;-6.8976,12.8298,0;-7.6418,13.4978,0;-7.6037,12.7917,0;-7.8113,15.0876,0;-7.2248,15.8975,0;-7.923,15.7859,0;-5.5445,19.4946,0;-4.5499,19.3916,0;-4.9957,19.9404,0;-3.946,16.8157,0;-4.9406,16.9187,0;-.0053,4.5434,0;-1.0053,4.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-.0038,3.5434,0;-1.0038,3.5418,0;-.0083,6.5434,0;-1.0083,6.5418,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0099,7.5418,0;-.0099,7.5434,0;-3.1366,15.2316,0;
Duplicates	CHEMBL5193155_s0_t0;CHEMBL5193155_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193155_s0_t0.sdf