CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197069_p0 (2539917)

Formula C₁₇H₁₄N₂O₂

MW 278.31

InChIKey RTWJBKXBFOXBIC-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 5.38584

PM7_Total_Energy_ev -3238.94174

PM7_Electronic_Energy_ev -22355.7746

PM7_Dipole_Debye 3.62417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 302.04

PM7_COSMO_Volue_cubic_ang 332.21

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.6309914862492687

OPENEYE_Name 1-benzyl-4-phenyl-imidazole-2-carboxylic acid

SMILES c1ccc(cc1)c2cn(c(n2)C(=O)O)Cc3ccccc3

Canonical_SMILES OC(=O)c1nc(cn1Cc1ccccc1)c1ccccc1

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

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

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,17,11,13,12,14,15,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:2,1,5,6,3,4,9,10,7,8,17,11,13,12,14,15,16,18,19,21,20/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;s14d15;s11s15s17;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;/rC:-1.4662,-3.385,0;.8011,4.6011,0;-1.8744,-2.4721,0;-.4721,-3.4938,0;1.6693,4.1049,0;-.0657,4.1023,0;-1.2825,-1.6596,0;.1198,-2.6813,0;1.6709,3.0997,0;-.0641,3.0971,0;;-.2824,-1.7601,0;.8041,2.5907,0;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;-1.7606,-3.7891,0;.8003,5.1011,0;-2.3717,-2.4199,0;-.27,-3.9511,0;2.1016,4.3562,0;-.4987,4.3522,0;-1.4866,-1.2032,0;.6169,-2.7357,0;2.105,2.8517,0;-.4975,2.8477,0;-.4756,.1543,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;

Duplicates CHEMBL5197069_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.sdf

Formula	C₁₇H₁₄N₂O₂
MW	278.31
InChIKey	RTWJBKXBFOXBIC-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	5.38584
PM7_Total_Energy_ev	-3238.94174
PM7_Electronic_Energy_ev	-22355.7746
PM7_Dipole_Debye	3.62417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	302.04
PM7_COSMO_Volue_cubic_ang	332.21
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.6309914862492687
OPENEYE_Name	1-benzyl-4-phenyl-imidazole-2-carboxylic acid
SMILES	c1ccc(cc1)c2cn(c(n2)C(=O)O)Cc3ccccc3
Canonical_SMILES	OC(=O)c1nc(cn1Cc1ccccc1)c1ccccc1
InChI	1/C17H14N2O2/c20-17(21)16-18-15(14-9-5-2-6-10-14)12-19(16)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H14N2O2/c20-17(21)16-18-15(14-9-5-2-6-10-14)12-19(16)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,20,21)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,17,11,13,12,14,15,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(20,21)/F:2,1,5,6,3,4,9,10,7,8,17,11,13,12,14,15,16,18,19,21,20/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;s14d15;s11s15s17;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;/rC:-1.4662,-3.385,0;.8011,4.6011,0;-1.8744,-2.4721,0;-.4721,-3.4938,0;1.6693,4.1049,0;-.0657,4.1023,0;-1.2825,-1.6596,0;.1198,-2.6813,0;1.6709,3.0997,0;-.0641,3.0971,0;;-.2824,-1.7601,0;.8041,2.5907,0;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;-1.7606,-3.7891,0;.8003,5.1011,0;-2.3717,-2.4199,0;-.27,-3.9511,0;2.1016,4.3562,0;-.4987,4.3522,0;-1.4866,-1.2032,0;.6169,-2.7357,0;2.105,2.8517,0;-.4975,2.8477,0;-.4756,.1543,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;
Duplicates	CHEMBL5197069_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197069_p0.sdf