CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198484 (2541407)

Formula C₃₆H₃₅NO₇

MW 593.68

InChIKey QGJJPEJOSVXUMF-ZZPFTVCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 7.452

PSA 123.02

MR 167.045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.06654

PM7_Total_Energy_ev -7146.77591

PM7_Electronic_Energy_ev -68295.98256

PM7_Dipole_Debye 6.5768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 601.02

PM7_COSMO_Volue_cubic_ang 720.29

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 3.0871216814159292

OPENEYE_Name (2~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(~{E})-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-[4-(3-pyridyloxy)benzoyl]oxyethyl]-2,5,8,8~{a}-tetrahydro-1~{H}-naphthalene-4~{a}-carboxylic acid

SMILES c1cc(cnc1)Oc2ccc(cc2)C(=O)OCCC3C=CC4(C(C=C(CC4C3)C)C=C(c5ccc(cc5)C(=O)O)C)C(=O)O

Canonical_SMILES CC1=C[C@H]([C@]2([C@@H](C1)C[C@H](CCOC(=O)c1ccc(cc1)Oc1cccnc1)C=C2)C(=O)O)/C=C(/c1ccc(cc1)C(=O)O)C

InChI 1/C36H35NO7/c1-23-18-29(20-24(2)26-5-7-27(8-6-26)33(38)39)36(35(41)42)15-13-25(21-30(36)19-23)14-17-43-34(40)28-9-11-31(12-10-28)44-32-4-3-16-37-22-32/h3-13,15-16,18,20,22,25,29-30H,14,17,19,21H2,1-2H3,(H,38,39)(H,41,42)/f/h38,41H

InChI_3D 1S/C36H35NO7/c1-23-18-29(20-24(2)26-5-7-27(8-6-26)33(38)39)36(35(41)42)15-13-25(21-30(36)19-23)14-17-43-34(40)28-9-11-31(12-10-28)44-32-4-3-16-37-22-32/h3-13,15-16,18,20,22,25,29-30H,14,17,19,21H2,1-2H3,(H,38,39)(H,41,42)/b24-20+/t25-,29-,30-,36+/m0/s1

AuxInfo 1/1/N:33,34,1,8,2,3,4,5,6,7,9,10,18,35,19,11,36,20,27,22,28,12,21,23,30,13,14,15,29,31,16,17,24,25,26,32,37,38,41,39,40,42,44,43/E:(5,6)(7,8)(9,10)(11,12)(38,39)(41,42)/F:33,34,1,8,2,3,4,5,6,7,9,10,18,35,19,11,36,20,27,22,28,12,21,23,30,13,14,15,29,31,16,17,24,25,26,32,37,41,38,39,42,40,44,43/E:(5,6)(7,8)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;s1;;s2d3;s4d5;s6d7;s9d10;s8d12;;d18;;d20;;s13w22;s14;s15;;s21;;s20s22;s18s28;s27s28;s19s26s29s31;s21;s23;s30;s35;d11s12;d24;d25;d26;s24;s26;s16s17;s25s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s22;s27;s27;s28;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;/rC:-.8675,.4975,0;3.648,-13.5695,0;2.7802,-15.0719,0;4.5184,-14.0722,0;3.6507,-15.5746,0;.8606,-3.2654,0;2.5956,-3.2679,0;;.862,-2.2602,0;2.597,-2.2627,0;-.8675,1.5027,0;.8675,1.5027,0;2.7833,-14.0719,0;4.5242,-15.0773,0;1.7273,-3.7642,0;1.7303,-1.7538,0;.8675,.4975,0;.5071,-9.957,0;1.153,-10.7267,0;3.7698,-11.1525,0;4.1152,-10.2079,0;1.268,-12.1967,0;1.2679,-13.1967,0;5.3901,-15.5775,0;1.7259,-4.7642,0;1.5391,-12.2001,0;3.4745,-9.4329,0;1.8462,-8.8387,0;2.7837,-11.3219,0;.8537,-9.0129,0;2.4849,-9.6118,0;2.1383,-10.5558,0;5.1007,-10.0386,0;.4018,-13.6965,0;.8562,-7.2629,0;.8577,-6.2629,0;0,2.0104,0;5.39,-16.5775,0;2.5912,-5.2654,0;2.1816,-12.9664,0;6.2562,-15.0776,0;.5542,-12.3733,0;1.7328,-.0038,0;.8591,-5.2629,0;-1.3001,.2469,0;3.6473,-13.0695,0;2.3468,-15.3212,0;4.9507,-13.821,0;3.6491,-16.0746,0;.4276,-3.5154,0;3.0279,-3.5192,0;0,-.5,0;.4286,-2.0108,0;3.0311,-2.0146,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0146,-10.0431,0;.9813,-11.1963,0;4.09,-11.5364,0;.835,-11.9466,0;3.9083,-9.1844,0;3.3033,-8.9632,0;2.2806,-8.591,0;1.6766,-8.3683,0;2.9536,-11.7921,0;.3615,-8.925,0;1.9921,-9.696,0;5.1854,-10.5314,0;5.0161,-9.5458,0;5.5935,-9.954,0;.6517,-14.1296,0;.1518,-13.2635,0;-.0313,-13.9465,0;1.3562,-7.2636,0;.3562,-7.2622,0;1.3577,-6.2636,0;.3577,-6.2622,0;6.6892,-15.3277,0;.383,-12.8431,0;

Duplicates CHEMBL5198484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.sdf

Formula	C₃₆H₃₅NO₇
MW	593.68
InChIKey	QGJJPEJOSVXUMF-ZZPFTVCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	7.452
PSA	123.02
MR	167.045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.06654
PM7_Total_Energy_ev	-7146.77591
PM7_Electronic_Energy_ev	-68295.98256
PM7_Dipole_Debye	6.5768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	601.02
PM7_COSMO_Volue_cubic_ang	720.29
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	3.0871216814159292
OPENEYE_Name	(2~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(~{E})-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-[4-(3-pyridyloxy)benzoyl]oxyethyl]-2,5,8,8~{a}-tetrahydro-1~{H}-naphthalene-4~{a}-carboxylic acid
SMILES	c1cc(cnc1)Oc2ccc(cc2)C(=O)OCCC3C=CC4(C(C=C(CC4C3)C)C=C(c5ccc(cc5)C(=O)O)C)C(=O)O
Canonical_SMILES	CC1=C[C@H]([C@]2([C@@H](C1)C[C@H](CCOC(=O)c1ccc(cc1)Oc1cccnc1)C=C2)C(=O)O)/C=C(/c1ccc(cc1)C(=O)O)C
InChI	1/C36H35NO7/c1-23-18-29(20-24(2)26-5-7-27(8-6-26)33(38)39)36(35(41)42)15-13-25(21-30(36)19-23)14-17-43-34(40)28-9-11-31(12-10-28)44-32-4-3-16-37-22-32/h3-13,15-16,18,20,22,25,29-30H,14,17,19,21H2,1-2H3,(H,38,39)(H,41,42)/f/h38,41H
InChI_3D	1S/C36H35NO7/c1-23-18-29(20-24(2)26-5-7-27(8-6-26)33(38)39)36(35(41)42)15-13-25(21-30(36)19-23)14-17-43-34(40)28-9-11-31(12-10-28)44-32-4-3-16-37-22-32/h3-13,15-16,18,20,22,25,29-30H,14,17,19,21H2,1-2H3,(H,38,39)(H,41,42)/b24-20+/t25-,29-,30-,36+/m0/s1
AuxInfo	1/1/N:33,34,1,8,2,3,4,5,6,7,9,10,18,35,19,11,36,20,27,22,28,12,21,23,30,13,14,15,29,31,16,17,24,25,26,32,37,38,41,39,40,42,44,43/E:(5,6)(7,8)(9,10)(11,12)(38,39)(41,42)/F:33,34,1,8,2,3,4,5,6,7,9,10,18,35,19,11,36,20,27,22,28,12,21,23,30,13,14,15,29,31,16,17,24,25,26,32,37,41,38,39,42,40,44,43/E:(5,6)(7,8)(9,10)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d1;d6;s7;s1;;s2d3;s4d5;s6d7;s9d10;s8d12;;d18;;d20;;s13w22;s14;s15;;s21;;s20s22;s18s28;s27s28;s19s26s29s31;s21;s23;s30;s35;d11s12;d24;d25;d26;s24;s26;s16s17;s25s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s22;s27;s27;s28;s28;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s41;s42;/rC:-.8675,.4975,0;3.648,-13.5695,0;2.7802,-15.0719,0;4.5184,-14.0722,0;3.6507,-15.5746,0;.8606,-3.2654,0;2.5956,-3.2679,0;;.862,-2.2602,0;2.597,-2.2627,0;-.8675,1.5027,0;.8675,1.5027,0;2.7833,-14.0719,0;4.5242,-15.0773,0;1.7273,-3.7642,0;1.7303,-1.7538,0;.8675,.4975,0;.5071,-9.957,0;1.153,-10.7267,0;3.7698,-11.1525,0;4.1152,-10.2079,0;1.268,-12.1967,0;1.2679,-13.1967,0;5.3901,-15.5775,0;1.7259,-4.7642,0;1.5391,-12.2001,0;3.4745,-9.4329,0;1.8462,-8.8387,0;2.7837,-11.3219,0;.8537,-9.0129,0;2.4849,-9.6118,0;2.1383,-10.5558,0;5.1007,-10.0386,0;.4018,-13.6965,0;.8562,-7.2629,0;.8577,-6.2629,0;0,2.0104,0;5.39,-16.5775,0;2.5912,-5.2654,0;2.1816,-12.9664,0;6.2562,-15.0776,0;.5542,-12.3733,0;1.7328,-.0038,0;.8591,-5.2629,0;-1.3001,.2469,0;3.6473,-13.0695,0;2.3468,-15.3212,0;4.9507,-13.821,0;3.6491,-16.0746,0;.4276,-3.5154,0;3.0279,-3.5192,0;0,-.5,0;.4286,-2.0108,0;3.0311,-2.0146,0;-1.3012,1.7514,0;1.3012,1.7514,0;.0146,-10.0431,0;.9813,-11.1963,0;4.09,-11.5364,0;.835,-11.9466,0;3.9083,-9.1844,0;3.3033,-8.9632,0;2.2806,-8.591,0;1.6766,-8.3683,0;2.9536,-11.7921,0;.3615,-8.925,0;1.9921,-9.696,0;5.1854,-10.5314,0;5.0161,-9.5458,0;5.5935,-9.954,0;.6517,-14.1296,0;.1518,-13.2635,0;-.0313,-13.9465,0;1.3562,-7.2636,0;.3562,-7.2622,0;1.3577,-6.2636,0;.3577,-6.2622,0;6.6892,-15.3277,0;.383,-12.8431,0;
Duplicates	CHEMBL5198484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198484.sdf