CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195429_t1 (2538152)

Formula C₃₉H₄₃N₃O₅

MW 633.79

InChIKey GGLSLNIMNMOYFM-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 6.7356

PSA 120.85

MR 196.443

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.3538

PM7_Total_Energy_ev -7403.42761

PM7_Electronic_Energy_ev -88856.84301

PM7_Dipole_Debye 6.36115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 570.22

PM7_COSMO_Volue_cubic_ang 791.23

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 2.841373801916933

OPENEYE_Name 2-[(~{E})-2-[(6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undeca-3,9-dien-11-yl]vinyl]-3-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)benzaldehyde

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4C=Cc5c(c(c(cc5O)CC=C(C)C)OC)C=O)C)NC3=O

Canonical_SMILES C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(O)cc(c(c1C=O)OC)CC=C(C)C)cccc2)(C)C

InChI 1/C39H43N3O5/c1-8-38(5,6)35-29(27-11-9-10-12-31(27)40-35)20-32-36(45)42-39(37(46)41-32)21-24(4)14-16-26(39)17-18-28-30(22-43)34(47-7)25(19-33(28)44)15-13-23(2)3/h8-14,16-19,22,24,26,40,44H,1,15,20-21H2,2-7H3,(H,42,45)/f/h42H

InChI_3D 1S/C39H43N3O5/c1-8-38(5,6)35-29(27-11-9-10-12-31(27)40-35)20-32-36(45)42-39(37(46)41-32)21-24(4)14-16-26(39)17-18-28-30(22-43)34(47-7)25(19-33(28)44)15-13-23(2)3/h8-14,16-19,22,24,26,40,44H,1,15,20-21H2,2-7H3,(H,42,45)/b18-17+/t24-,26-,39-/m0/s1

AuxInfo 1/1/N:20,32,33,34,35,36,37,25,1,2,3,4,26,16,38,15,24,22,5,21,28,23,27,30,10,29,6,8,7,9,11,17,12,13,14,18,19,39,31,40,41,42,45,46,43,44,47/E:(2,3)(5,6)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;s8;d5;d4s6;s5d8;d9s10;d7;;d15;;s17;;;s7s17;s8;s9;w22;d20;;d26;;s15s24;s16s28;s19s28s29;s27;s27;s30;;;;s10s26;s14s25s35s36;s11s14;d17s19;s18s31;d18;d19;d23;s12;s13s37;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s21;s22;s23;s24;s25;s26;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s40;s42;s46;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-.6938,-5.5451,0;-7.3715,-.8134,0;-6.7806,.0022,0;-1.8067,-4.2141,0;-2.5779,-4.8589,0;-1.4649,-6.1899,0;-8.3296,-.5036,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-4.2195,-4.2526,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-1.1152,-8.1591,0;-.1751,-8.5,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.5901,-7.8562,0;-.0003,-9.4846,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-4.1171,-6.1478,0;-1.2901,-7.1745,0;-7.0662,1.7676,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-4.3885,-3.267,0;-.1014,-3.919,0;-3.178,-6.4915,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.4465,-3.0562,0;-4.604,-4.5722,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-1.4979,-8.4809,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;.2683,-7.4736,0;.912,-8.2389,0;.9728,-7.5344,0;.492,-9.3971,0;-.4926,-9.572,0;.0871,-9.9769,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-7.2343,2.873,0;-6.2828,2.5654,0;-6.6048,3.1949,0;-5.9608,1.9358,0;-6.2684,.9843,0;-5.6389,1.3063,0;-4.289,-6.6174,0;-3.9453,-5.6783,0;-4.5867,-5.976,0;-1.7824,-7.2619,0;-.7978,-7.0871,0;-8.7359,.7968,0;-2.2627,1.3147,0;.3681,-4.0908,0;

Duplicates CHEMBL5195429_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.sdf

Formula	C₃₉H₄₃N₃O₅
MW	633.79
InChIKey	GGLSLNIMNMOYFM-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	6.7356
PSA	120.85
MR	196.443
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.3538
PM7_Total_Energy_ev	-7403.42761
PM7_Electronic_Energy_ev	-88856.84301
PM7_Dipole_Debye	6.36115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	570.22
PM7_COSMO_Volue_cubic_ang	791.23
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	2.841373801916933
OPENEYE_Name	2-[(~{E})-2-[(6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undeca-3,9-dien-11-yl]vinyl]-3-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C4(CC(C=CC4C=Cc5c(c(c(cc5O)CC=C(C)C)OC)C=O)C)NC3=O
Canonical_SMILES	C=CC(c1[nH]c2c(c1CC1=NC(=O)[C@]3(NC1=O)C[C@@H](C)C=C[C@H]3/C=C/c1c(O)cc(c(c1C=O)OC)CC=C(C)C)cccc2)(C)C
InChI	1/C39H43N3O5/c1-8-38(5,6)35-29(27-11-9-10-12-31(27)40-35)20-32-36(45)42-39(37(46)41-32)21-24(4)14-16-26(39)17-18-28-30(22-43)34(47-7)25(19-33(28)44)15-13-23(2)3/h8-14,16-19,22,24,26,40,44H,1,15,20-21H2,2-7H3,(H,42,45)/f/h42H
InChI_3D	1S/C39H43N3O5/c1-8-38(5,6)35-29(27-11-9-10-12-31(27)40-35)20-32-36(45)42-39(37(46)41-32)21-24(4)14-16-26(39)17-18-28-30(22-43)34(47-7)25(19-33(28)44)15-13-23(2)3/h8-14,16-19,22,24,26,40,44H,1,15,20-21H2,2-7H3,(H,42,45)/b18-17+/t24-,26-,39-/m0/s1
AuxInfo	1/1/N:20,32,33,34,35,36,37,25,1,2,3,4,26,16,38,15,24,22,5,21,28,23,27,30,10,29,6,8,7,9,11,17,12,13,14,18,19,39,31,40,41,42,45,46,43,44,47/E:(2,3)(5,6)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;s8;d5;d4s6;s5d8;d9s10;d7;;d15;;s17;;;s7s17;s8;s9;w22;d20;;d26;;s15s24;s16s28;s19s28s29;s27;s27;s30;;;;s10s26;s14s25s35s36;s11s14;d17s19;s18s31;d18;d19;d23;s12;s13s37;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s21;s22;s23;s24;s25;s26;s28;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s40;s42;s46;/rC:-7.9067,-2.4648,0;-8.8637,-2.1554,0;-7.166,-1.7921,0;-9.08,-1.1732,0;-.6938,-5.5451,0;-7.3715,-.8134,0;-6.7806,.0022,0;-1.8067,-4.2141,0;-2.5779,-4.8589,0;-1.4649,-6.1899,0;-8.3296,-.5036,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-7.3738,.8161,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,.8816,0;-2.5125,-.864,0;-8.2271,3.0531,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-4.2195,-4.2526,0;-1.2091,-2.5884,0;-8.0177,2.0752,0;-1.1152,-8.1591,0;-.1751,-8.5,0;-1.5075,.8776,0;-1.5075,-.864,0;-.4999,.8724,0;-2.0075,.0084,0;.5901,-7.8562,0;-.0003,-9.4846,0;1.1469,1.4645,0;-6.7586,2.7192,0;-6.1146,1.4601,0;-4.1171,-6.1478,0;-1.2901,-7.1745,0;-7.0662,1.7676,0;-8.331,.5034,0;-3.5227,-.864,0;-2.5125,.8816,0;-4.0218,1.7481,0;-2.013,-1.7303,0;-4.3885,-3.267,0;-.1014,-3.919,0;-3.178,-6.4915,0;-7.8013,-2.9536,0;-9.2338,-2.4916,0;-6.6903,-1.9462,0;-9.5558,-1.0194,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.7028,3.2069,0;-7.856,3.3882,0;-5.0299,-.4954,0;-5.0313,.5046,0;-2.4465,-3.0562,0;-4.604,-4.5722,0;-.7398,-2.7609,0;-8.3888,1.7401,0;-1.4979,-8.4809,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-1.9779,-1.0335,0;-.5845,1.3652,0;.2683,-7.4736,0;.912,-8.2389,0;.9728,-7.5344,0;.492,-9.3971,0;-.4926,-9.572,0;.0871,-9.9769,0;.9777,1.935,0;1.3161,.994,0;1.6174,1.6337,0;-7.2343,2.873,0;-6.2828,2.5654,0;-6.6048,3.1949,0;-5.9608,1.9358,0;-6.2684,.9843,0;-5.6389,1.3063,0;-4.289,-6.6174,0;-3.9453,-5.6783,0;-4.5867,-5.976,0;-1.7824,-7.2619,0;-.7978,-7.0871,0;-8.7359,.7968,0;-2.2627,1.3147,0;.3681,-4.0908,0;
Duplicates	CHEMBL5195429_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t1.sdf