CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195429_t0 (2538151)

Formula C₃₉H₄₃N₃O₅

MW 633.79

InChIKey GXOZKYLACKLJAG-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.26

logP 7.5758

PSA 120.52

MR 196.467

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.09333

PM7_Total_Energy_ev -7404.00941

PM7_Electronic_Energy_ev -84096.84376

PM7_Dipole_Debye 1.85018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 620.64

PM7_COSMO_Volue_cubic_ang 796.93

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 2.5707922553467273

OPENEYE_Name 2-[(~{E})-2-[(3~{Z},6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-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)C=C3C(=O)NC4(C(=O)N3)CC(C=CC4C=Cc5c(c(c(cc5O)CC=C(C)C)OC)C=O)C

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=C/1NC(=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/h8-14,16-20,22,24,26,40,44H,1,15,21H2,2-7H3,(H,41,46)(H,42,45)/f/h41-42H

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/h8-14,16-20,22,24,26,40,44H,1,15,21H2,2-7H3,(H,41,46)(H,42,45)/b18-17+,32-20-/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;;;s7w17;s8;s9;w22;d20;;d26;;s15s24;s16s28;s19s28s29;s27;s27;s30;;;;s10s26;s14s25s35s36;s11s14;s17s19;s18s31;d18;d19;d23;s12;s13s37;s1;s2;s3;s4;s5;s15;s16;s20;s20;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;s41;s42;s46;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.6938,-5.5451,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-1.8067,-4.2141,0;-2.5779,-4.8589,0;-1.4649,-6.1899,0;-6.2487,3.1123,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-6.9095,1.6228,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,-.864,0;-2.5125,.8816,0;-7.9356,-.8159,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-3.5159,-4.5124,0;-1.2091,-2.5884,0;-8.2458,.1348,0;-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;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-4.6925,-6.6289,0;-1.2901,-7.1745,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-3.685,-3.5268,0;-.1014,-3.919,0;-3.7534,-6.9726,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-2.4465,-3.0562,0;-3.9005,-4.832,0;-.7398,-2.7609,0;-8.735,.2381,0;-1.4979,-8.4809,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-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;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;-7.9876,1.919,0;-8.6558,1.1749,0;-8.6937,1.881,0;-7.1677,-.1614,0;-6.4996,.5826,0;-6.4617,-.1235,0;-4.8643,-7.0985,0;-4.5207,-6.1594,0;-5.1621,-6.4571,0;-1.7824,-7.2619,0;-.7978,-7.0871,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.3681,-4.0908,0;

Duplicates CHEMBL5195429_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.sdf

Formula	C₃₉H₄₃N₃O₅
MW	633.79
InChIKey	GXOZKYLACKLJAG-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.26
logP	7.5758
PSA	120.52
MR	196.467
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.09333
PM7_Total_Energy_ev	-7404.00941
PM7_Electronic_Energy_ev	-84096.84376
PM7_Dipole_Debye	1.85018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	620.64
PM7_COSMO_Volue_cubic_ang	796.93
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	2.5707922553467273
OPENEYE_Name	2-[(~{E})-2-[(3~{Z},6~{S},8~{R},11~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-8-methyl-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-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)C=C3C(=O)NC4(C(=O)N3)CC(C=CC4C=Cc5c(c(c(cc5O)CC=C(C)C)OC)C=O)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=C/1NC(=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/h8-14,16-20,22,24,26,40,44H,1,15,21H2,2-7H3,(H,41,46)(H,42,45)/f/h41-42H
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/h8-14,16-20,22,24,26,40,44H,1,15,21H2,2-7H3,(H,41,46)(H,42,45)/b18-17+,32-20-/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;;;s7w17;s8;s9;w22;d20;;d26;;s15s24;s16s28;s19s28s29;s27;s27;s30;;;;s10s26;s14s25s35s36;s11s14;s17s19;s18s31;d18;d19;d23;s12;s13s37;s1;s2;s3;s4;s5;s15;s16;s20;s20;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;s41;s42;s46;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;-.6938,-5.5451,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-1.8067,-4.2141,0;-2.5779,-4.8589,0;-1.4649,-6.1899,0;-6.2487,3.1123,0;-.8686,-4.5605,0;-2.4109,-5.85,0;-6.9095,1.6228,0;-.5075,-.8672,0;;-4.0306,.006,0;-3.5227,-.864,0;-2.5125,.8816,0;-7.9356,-.8159,0;-5.0306,.0046,0;-1.9772,-3.2287,0;-3.5159,-4.5124,0;-1.2091,-2.5884,0;-8.2458,.1348,0;-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;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-4.6925,-6.6289,0;-1.2901,-7.1745,0;-7.5777,.8788,0;-7.1201,2.6075,0;-3.5227,.8816,0;-2.5125,-.864,0;-4.0206,-1.7312,0;-2.0128,1.7478,0;-3.685,-3.5268,0;-.1014,-3.919,0;-3.7534,-6.9726,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;-.224,-5.7162,0;-.2595,-1.3013,0;.5,-.0023,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-2.4465,-3.0562,0;-3.9005,-4.832,0;-.7398,-2.7609,0;-8.735,.2381,0;-1.4979,-8.4809,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-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;1.3161,.9941,0;.9777,1.9351,0;1.6174,1.6337,0;-7.9876,1.919,0;-8.6558,1.1749,0;-8.6937,1.881,0;-7.1677,-.1614,0;-6.4996,.5826,0;-6.4617,-.1235,0;-4.8643,-7.0985,0;-4.5207,-6.1594,0;-5.1621,-6.4571,0;-1.7824,-7.2619,0;-.7978,-7.0871,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.3681,-4.0908,0;
Duplicates	CHEMBL5195429_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195429_t0.sdf