CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187620_p0 (2529540)

Formula C₁₇H₁₄N₂O₂

MW 278.31

InChIKey GHOTUGPXTBJWOS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.2966

PSA 55.12

MR 80.3713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.85373

PM7_Total_Energy_ev -3238.96165

PM7_Electronic_Energy_ev -23126.78403

PM7_Dipole_Debye 4.58346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 287.17

PM7_COSMO_Volue_cubic_ang 333.62

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.8292847538494903

OPENEYE_Name 1-benzyl-5-phenyl-imidazole-2-carboxylic acid

SMILES c1ccc(cc1)c2cnc(n2Cc3ccccc3)C(=O)O

Canonical_SMILES OC(=O)c1ncc(n1Cc1ccccc1)c1ccccc1

InChI 1/C17H14N2O2/c20-17(21)16-18-11-15(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H14N2O2/c20-17(21)16-18-11-15(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,11,17,13,12,14,15,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:2,1,5,6,3,4,9,10,7,8,11,17,13,12,14,15,16,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;;s15;s13;s11d15;s14s15s17;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;/rC:-3.1699,1.8811,0;.4946,5.553,0;-2.429,2.5527,0;-2.9645,.9024,0;1.3628,5.0568,0;-.3722,5.0542,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.3644,4.0516,0;-.3706,4.049,0;;-1.2577,1.2606,0;.4976,3.5426,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-3.6455,2.0354,0;.4938,6.053,0;-2.5338,3.0415,0;-3.3364,.5682,0;1.7951,5.3081,0;-.8052,5.3041,0;-1.1024,2.5782,0;-1.9056,.1028,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5187620_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.sdf

Formula	C₁₇H₁₄N₂O₂
MW	278.31
InChIKey	GHOTUGPXTBJWOS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.2966
PSA	55.12
MR	80.3713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.85373
PM7_Total_Energy_ev	-3238.96165
PM7_Electronic_Energy_ev	-23126.78403
PM7_Dipole_Debye	4.58346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	287.17
PM7_COSMO_Volue_cubic_ang	333.62
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.8292847538494903
OPENEYE_Name	1-benzyl-5-phenyl-imidazole-2-carboxylic acid
SMILES	c1ccc(cc1)c2cnc(n2Cc3ccccc3)C(=O)O
Canonical_SMILES	OC(=O)c1ncc(n1Cc1ccccc1)c1ccccc1
InChI	1/C17H14N2O2/c20-17(21)16-18-11-15(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H14N2O2/c20-17(21)16-18-11-15(14-9-5-2-6-10-14)19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,11,17,13,12,14,15,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:2,1,5,6,3,4,9,10,7,8,11,17,13,12,14,15,16,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;;s15;s13;s11d15;s14s15s17;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;/rC:-3.1699,1.8811,0;.4946,5.553,0;-2.429,2.5527,0;-2.9645,.9024,0;1.3628,5.0568,0;-.3722,5.0542,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.3644,4.0516,0;-.3706,4.049,0;;-1.2577,1.2606,0;.4976,3.5426,0;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-3.6455,2.0354,0;.4938,6.053,0;-2.5338,3.0415,0;-3.3364,.5682,0;1.7951,5.3081,0;-.8052,5.3041,0;-1.1024,2.5782,0;-1.9056,.1028,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5187620_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187620_p0.sdf