CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110041_s0 (10826)

Formula C₃₀H₂₃NO₅

MW 477.52

InChIKey PBJVIYPFDZLCJA-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 7.0576

PSA 90.98

MR 137.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.97357

PM7_Total_Energy_ev -5655.26759

PM7_Electronic_Energy_ev -54024.71103

PM7_Dipole_Debye 5.01278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 429.14

PM7_COSMO_Volue_cubic_ang 565.66

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.005130081043434

OPENEYE_Name 2-[2-[hydroxy-[(1~{R})-1-(2-phenylbenzofuran-5-yl)ethyl]carbamoyl]phenyl]benzoic acid

SMILES c1ccc(cc1)c2cc3cc(ccc3o2)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O

Canonical_SMILES C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc2c(c1)cc(o2)c1ccccc1

InChI 1/C30H23NO5/c1-19(21-15-16-27-22(17-21)18-28(36-27)20-9-3-2-4-10-20)31(35)29(32)25-13-7-5-11-23(25)24-12-6-8-14-26(24)30(33)34/h2-19,35H,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H23NO5/c1-19(21-15-16-27-22(17-21)18-28(36-27)20-9-3-2-4-10-20)31(35)29(32)25-13-7-5-11-23(25)24-12-6-8-14-26(24)30(33)34/h2-19,35H,1H3,(H,33,34)/t19-/m1/s1

AuxInfo 1/1/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,30,19,24,18,20,21,22,23,25,26,27,28,31,32,33,35,36,34/E:(3,4)(9,10)(33,34)/F:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,30,19,24,18,20,21,22,23,25,26,27,28,31,32,35,33,36,34/E:(3,4)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d14;;;s16s17;d8s9;d10;d11s20;d12s20;d13s21;s14d16;s15d18;d17s19;s22;s23;;s24s29;s27s30;d27;d28;s25s26;s28;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s35;s36;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;-5.8512,-2.3887,0;-4.128,2.3691,0;-4.9859,-2.8899,0;-4.9933,2.8704,0;4.7936,-.3651,0;4.7935,1.3699,0;-5.8556,-1.3886,0;-4.1237,1.3691,0;-4.1161,-2.3861,0;-5.8631,2.3665,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;-4.9858,-.8848,0;-4.9935,.8652,0;-4.1116,-1.3809,0;-5.8676,1.3614,0;;1.736,1.0058,0;3.2858,.5023,0;-2.5974,-.5038,0;-6.7329,.8601,0;-.3641,-1.3666,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5988,.4962,0;-6.7315,-.1399,0;2.6938,1.3169,0;-7.5997,1.3589,0;-1.7292,-2.0025,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;-6.2839,-2.6393,0;-3.6954,2.6197,0;-4.9859,-3.3899,0;-4.9933,3.3704,0;4.5449,-.7989,0;4.5447,1.8036,0;-6.2893,-1.1399,0;-3.6899,1.1203,0;-3.6835,-2.6367,0;-6.2958,2.6172,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.1159,-.0686,0;-8.0323,1.1082,0;-2.1618,-2.2531,0;

Duplicates CHEMBL110041_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.sdf

Formula	C₃₀H₂₃NO₅
MW	477.52
InChIKey	PBJVIYPFDZLCJA-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	7.0576
PSA	90.98
MR	137.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.97357
PM7_Total_Energy_ev	-5655.26759
PM7_Electronic_Energy_ev	-54024.71103
PM7_Dipole_Debye	5.01278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	429.14
PM7_COSMO_Volue_cubic_ang	565.66
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.005130081043434
OPENEYE_Name	2-[2-[hydroxy-[(1~{R})-1-(2-phenylbenzofuran-5-yl)ethyl]carbamoyl]phenyl]benzoic acid
SMILES	c1ccc(cc1)c2cc3cc(ccc3o2)C(C)N(C(=O)c4ccccc4c5ccccc5C(=O)O)O
Canonical_SMILES	C[C@@H](N(C(=O)c1ccccc1c1ccccc1C(=O)O)O)c1ccc2c(c1)cc(o2)c1ccccc1
InChI	1/C30H23NO5/c1-19(21-15-16-27-22(17-21)18-28(36-27)20-9-3-2-4-10-20)31(35)29(32)25-13-7-5-11-23(25)24-12-6-8-14-26(24)30(33)34/h2-19,35H,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H23NO5/c1-19(21-15-16-27-22(17-21)18-28(36-27)20-9-3-2-4-10-20)31(35)29(32)25-13-7-5-11-23(25)24-12-6-8-14-26(24)30(33)34/h2-19,35H,1H3,(H,33,34)/t19-/m1/s1
AuxInfo	1/1/N:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,30,19,24,18,20,21,22,23,25,26,27,28,31,32,33,35,36,34/E:(3,4)(9,10)(33,34)/F:29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,30,19,24,18,20,21,22,23,25,26,27,28,31,32,35,33,36,34/E:(3,4)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;;d14;;;s16s17;d8s9;d10;d11s20;d12s20;d13s21;s14d16;s15d18;d17s19;s22;s23;;s24s29;s27s30;d27;d28;s25s26;s28;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s35;s36;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;-5.8512,-2.3887,0;-4.128,2.3691,0;-4.9859,-2.8899,0;-4.9933,2.8704,0;4.7936,-.3651,0;4.7935,1.3699,0;-5.8556,-1.3886,0;-4.1237,1.3691,0;-4.1161,-2.3861,0;-5.8631,2.3665,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;-4.9858,-.8848,0;-4.9935,.8652,0;-4.1116,-1.3809,0;-5.8676,1.3614,0;;1.736,1.0058,0;3.2858,.5023,0;-2.5974,-.5038,0;-6.7329,.8601,0;-.3641,-1.3666,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5988,.4962,0;-6.7315,-.1399,0;2.6938,1.3169,0;-7.5997,1.3589,0;-1.7292,-2.0025,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;-6.2839,-2.6393,0;-3.6954,2.6197,0;-4.9859,-3.3899,0;-4.9933,3.3704,0;4.5449,-.7989,0;4.5447,1.8036,0;-6.2893,-1.1399,0;-3.6899,1.1203,0;-3.6835,-2.6367,0;-6.2958,2.6172,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.8483,-.788,0;-.7967,-1.6172,0;-.1134,-1.7992,0;.0686,-1.1159,0;-1.1159,-.0686,0;-8.0323,1.1082,0;-2.1618,-2.2531,0;
Duplicates	CHEMBL110041_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110041_s0.sdf