CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193628_t0 (2536138)

Formula C₃₈H₄₃N₃O₅

MW 621.77

InChIKey DLAMKANDEMZUSS-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 7.1922

PSA 131.52

MR 191.68

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.99258

PM7_Total_Energy_ev -7282.40422

PM7_Electronic_Energy_ev -81324.34521

PM7_Dipole_Debye 2.30458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 611.17

PM7_COSMO_Volue_cubic_ang 781.65

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 2.8737085906040267

OPENEYE_Name 2-[2-[(3~{Z},6~{R},8~{S},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]ethyl]-3,6-dihydroxy-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=CC4CCc5c(c(c(cc5O)CC=C(C)C)O)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]3CCc1c(O)cc(c(c1C=O)O)CC=C(C)C)cccc2)(C)C

InChI 1/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/f/h40-41H

InChI_3D 1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/b31-19-/t23-,25-,38-/m1/s1

AuxInfo 1/1/N:20,30,31,32,33,34,23,1,2,3,4,24,15,35,16,37,36,5,21,26,22,25,27,9,28,6,10,7,8,11,17,12,13,14,18,19,38,29,39,40,41,44,45,46,42,43/E:(2,3)(5,6)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d10;d8s9;d7;;d15;;s17;;;s7w17;s8;d20;;d24;;s15s26;s16;s19s26s28;s25;s25;s27;;;s9s24;s10;s28s36;s14s23s33s34;s11s14;s17s19;s18s29;d18;d19;d22;s12;s13;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s26;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;s41;s45;s46;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;.1169,-5.1511,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-1.7671,-4.4649,0;-.6542,-5.7959,0;-.996,-3.8201,0;-6.2487,3.1123,0;-.0579,-4.1665,0;-1.6002,-5.456,0;-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;-2.7052,-4.1184,0;-8.2458,.1348,0;-.3045,-7.7651,0;.6356,-8.106,0;-1.5075,.8776,0;-.4999,.8724,0;-1.5075,-.864,0;-2.0075,.0084,0;.8104,-9.0906,0;1.4008,-7.4622,0;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-.4794,-6.7805,0;-1.1665,-2.8347,0;-1.337,-1.8494,0;-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;-2.8742,-3.1328,0;.7093,-3.525,0;-2.3673,-6.0975,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;.5867,-5.3222,0;.5,-.0023,0;-.2595,-1.3013,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-3.0897,-4.438,0;-8.735,.2381,0;-.6872,-8.0869,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-.5845,1.3652,0;-1.9779,-1.0335,0;.3181,-9.178,0;1.3027,-9.0031,0;.8978,-9.5829,0;1.079,-7.0796,0;1.7227,-7.8449,0;1.7835,-7.1404,0;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;-.9717,-6.8679,0;.0129,-6.6931,0;-1.6592,-2.92,0;-.6738,-2.7495,0;-1.8297,-1.9346,0;-.8443,-1.7641,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.6233,-3.0324,0;-2.2814,-6.59,0;

Duplicates CHEMBL5193628_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.sdf

Formula	C₃₈H₄₃N₃O₅
MW	621.77
InChIKey	DLAMKANDEMZUSS-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	7.1922
PSA	131.52
MR	191.68
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.99258
PM7_Total_Energy_ev	-7282.40422
PM7_Electronic_Energy_ev	-81324.34521
PM7_Dipole_Debye	2.30458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	611.17
PM7_COSMO_Volue_cubic_ang	781.65
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	2.8737085906040267
OPENEYE_Name	2-[2-[(3~{Z},6~{R},8~{S},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]ethyl]-3,6-dihydroxy-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=CC4CCc5c(c(c(cc5O)CC=C(C)C)O)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]3CCc1c(O)cc(c(c1C=O)O)CC=C(C)C)cccc2)(C)C
InChI	1/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/f/h40-41H
InChI_3D	1S/C38H43N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-23(4)13-15-25(38)16-17-27-29(21-42)33(44)24(18-32(27)43)14-12-22(2)3/h7-13,15,18-19,21,23,25,39,43-44H,1,14,16-17,20H2,2-6H3,(H,40,46)(H,41,45)/b31-19-/t23-,25-,38-/m1/s1
AuxInfo	1/1/N:20,30,31,32,33,34,23,1,2,3,4,24,15,35,16,37,36,5,21,26,22,25,27,9,28,6,10,7,8,11,17,12,13,14,18,19,38,29,39,40,41,44,45,46,42,43/E:(2,3)(5,6)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;;d5;s8;d4s6;s5d10;d8s9;d7;;d15;;s17;;;s7w17;s8;d20;;d24;;s15s26;s16;s19s26s28;s25;s25;s27;;;s9s24;s10;s28s36;s14s23s33s34;s11s14;s17s19;s18s29;d18;d19;d22;s12;s13;s1;s2;s3;s4;s5;s15;s16;s20;s20;s21;s22;s23;s24;s26;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s39;s40;s41;s45;s46;/rC:-4.3405,3.732,0;-5.0888,4.404,0;-4.55,2.7536,0;-6.0467,4.0976,0;.1169,-5.1511,0;-5.4994,2.4395,0;-5.9077,1.5189,0;-1.7671,-4.4649,0;-.6542,-5.7959,0;-.996,-3.8201,0;-6.2487,3.1123,0;-.0579,-4.1665,0;-1.6002,-5.456,0;-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;-2.7052,-4.1184,0;-8.2458,.1348,0;-.3045,-7.7651,0;.6356,-8.106,0;-1.5075,.8776,0;-.4999,.8724,0;-1.5075,-.864,0;-2.0075,.0084,0;.8104,-9.0906,0;1.4008,-7.4622,0;1.1469,1.4646,0;-8.3217,1.547,0;-6.8337,.2106,0;-.4794,-6.7805,0;-1.1665,-2.8347,0;-1.337,-1.8494,0;-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;-2.8742,-3.1328,0;.7093,-3.525,0;-2.3673,-6.0975,0;-3.8649,3.8865,0;-4.9841,4.8929,0;-4.1778,2.4197,0;-6.4188,4.4316,0;.5867,-5.3222,0;.5,-.0023,0;-.2595,-1.3013,0;-8.2697,-1.1879,0;-7.4464,-.9192,0;-5.28,-.4288,0;-3.0897,-4.438,0;-8.735,.2381,0;-.6872,-8.0869,0;-1.9772,1.0489,0;-1.4193,1.3698,0;-.5845,1.3652,0;-1.9779,-1.0335,0;.3181,-9.178,0;1.3027,-9.0031,0;.8978,-9.5829,0;1.079,-7.0796,0;1.7227,-7.8449,0;1.7835,-7.1404,0;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;-.9717,-6.8679,0;.0129,-6.6931,0;-1.6592,-2.92,0;-.6738,-2.7495,0;-1.8297,-1.9346,0;-.8443,-1.7641,0;-7.5771,2.8103,0;-3.7723,1.3149,0;-2.2627,-1.2972,0;.6233,-3.0324,0;-2.2814,-6.59,0;
Duplicates	CHEMBL5193628_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193628_t0.sdf