CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196525_p0 (2539323)

Formula C₃₄H₂₈N₂O₆

MW 560.61

InChIKey ZDIFQCGJUWJQNA-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 6.56618

PSA 113

MR 162.477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.11938

PM7_Total_Energy_ev -6695.9799

PM7_Electronic_Energy_ev -65875.61794

PM7_Dipole_Debye 3.49954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 546.53

PM7_COSMO_Volue_cubic_ang 661.63

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.22899078656075

OPENEYE_Name (1~{S},2~{S})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]piperidine-2-carboxylic acid

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CCCCC6C(=O)O

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CCCC[C@H]1C(=O)O

InChI 1/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/f/h38H

InChI_3D 1S/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/t29-/m0/s1

AuxInfo 1/1/N:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,38,40,42,41,39/E:(38,39)/F:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,40,38,42,41,39/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s29;s27s30;s20;s19;t1;s31s32s33;d26;d27;s21s26;s27;s23s25;s22s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s40;/rC:4.3583,7.5028,0;-7.6198,2.6328,0;-7.6211,3.6453,0;2.6329,9.5117,0;3.4952,9.0054,0;-6.7416,2.125,0;-6.7443,4.1497,0;-4.9947,2.1254,0;-4.1229,2.6324,0;1.7601,9.013,0;.872,4.5104,0;.8721,5.5105,0;2.621,7.5066,0;-.8631,5.5155,0;3.4937,8.0054,0;-5.8705,2.6351,0;-5.8717,3.6474,0;-4.1214,3.6437,0;1.7498,8.0079,0;0,4.0104,0;-4.9916,4.1479,0;.0089,6.0155,0;-.872,4.5104,0;-3.2502,5.1473,0;-3.2546,4.1424,0;-4.1204,5.6514,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.8816,7.5117,0;5.2228,7.0003,0;0,2.0104,0;-4.1179,6.6514,0;3.2346,1.9602,0;-4.995,5.1507,0;2.9305,.2551,0;-2.3901,3.6399,0;.0133,7.0155,0;-8.0527,2.3827,0;-8.0541,3.8953,0;2.6358,10.0117,0;3.9294,9.2535,0;-6.7402,1.625,0;-6.7442,4.6497,0;-4.9948,1.6254,0;-3.6897,2.3827,0;1.329,9.2662,0;1.3046,4.2598,0;1.3058,5.7592,0;2.6203,7.0066,0;-1.2946,5.7681,0;-2.8164,5.3961,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.5,3.0104,0;-.5,3.0104,0;.6335,7.9458,0;1.1297,7.0776,0;3.4227,.1673,0;

Duplicates CHEMBL5196525_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.sdf

Formula	C₃₄H₂₈N₂O₆
MW	560.61
InChIKey	ZDIFQCGJUWJQNA-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	6.56618
PSA	113
MR	162.477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.11938
PM7_Total_Energy_ev	-6695.9799
PM7_Electronic_Energy_ev	-65875.61794
PM7_Dipole_Debye	3.49954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	546.53
PM7_COSMO_Volue_cubic_ang	661.63
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.22899078656075
OPENEYE_Name	(1~{S},2~{S})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]piperidine-2-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)CN6CCCCC6C(=O)O
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)CN1CCCC[C@H]1C(=O)O
InChI	1/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/f/h38H
InChI_3D	1S/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/t29-/m0/s1
AuxInfo	1/1/N:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,38,40,42,41,39/E:(38,39)/F:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,40,38,42,41,39/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s29;s27s30;s20;s19;t1;s31s32s33;d26;d27;s21s26;s27;s23s25;s22s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s40;/rC:4.3583,7.5028,0;-7.6198,2.6328,0;-7.6211,3.6453,0;2.6329,9.5117,0;3.4952,9.0054,0;-6.7416,2.125,0;-6.7443,4.1497,0;-4.9947,2.1254,0;-4.1229,2.6324,0;1.7601,9.013,0;.872,4.5104,0;.8721,5.5105,0;2.621,7.5066,0;-.8631,5.5155,0;3.4937,8.0054,0;-5.8705,2.6351,0;-5.8717,3.6474,0;-4.1214,3.6437,0;1.7498,8.0079,0;0,4.0104,0;-4.9916,4.1479,0;.0089,6.0155,0;-.872,4.5104,0;-3.2502,5.1473,0;-3.2546,4.1424,0;-4.1204,5.6514,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;.8816,7.5117,0;5.2228,7.0003,0;0,2.0104,0;-4.1179,6.6514,0;3.2346,1.9602,0;-4.995,5.1507,0;2.9305,.2551,0;-2.3901,3.6399,0;.0133,7.0155,0;-8.0527,2.3827,0;-8.0541,3.8953,0;2.6358,10.0117,0;3.9294,9.2535,0;-6.7402,1.625,0;-6.7442,4.6497,0;-4.9948,1.6254,0;-3.6897,2.3827,0;1.329,9.2662,0;1.3046,4.2598,0;1.3058,5.7592,0;2.6203,7.0066,0;-1.2946,5.7681,0;-2.8164,5.3961,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.5,3.0104,0;-.5,3.0104,0;.6335,7.9458,0;1.1297,7.0776,0;3.4227,.1673,0;
Duplicates	CHEMBL5196525_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p0.sdf