CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192312 (2534686)

Formula C₁₇H₁₅N₅O

MW 305.34

InChIKey QFVBDQLFRQVTET-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.86258

PSA 96.73

MR 88.9141

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.11361

PM7_Total_Energy_ev -3515.57054

PM7_Electronic_Energy_ev -25330.89944

PM7_Dipole_Debye 5.53373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 330.62

PM7_COSMO_Volue_cubic_ang 360.36

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.1711793173713705

OPENEYE_Name 2-(2-amino-7-cyano-1-methyl-benzimidazol-5-yl)-~{N}-phenyl-acetamide

SMILES C(#N)c1cc(cc2c1n(c(n2)N)C)CC(=O)Nc3ccccc3

Canonical_SMILES N#Cc1cc(CC(=O)Nc2ccccc2)cc2c1n(C)c(n2)N

InChI 1/C17H15N5O/c1-22-16-12(10-18)7-11(8-14(16)21-17(22)19)9-15(23)20-13-5-3-2-4-6-13/h2-8H,9H2,1H3,(H2,19,21)(H,20,23)/f/h20H,19H2

InChI_3D 1S/C17H15N5O/c1-22-16-12(10-18)7-11(8-14(16)21-17(22)19)9-15(23)20-13-5-3-2-4-6-13/h2-8H,9H2,1H3,(H2,19,21)(H,20,23)

AuxInfo 1/1/N:16,2,3,4,5,6,7,8,17,1,10,9,13,11,15,12,14,18,21,22,19,20,23/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;s7d8;s8;s9d11;d5s6;;;;s10s15;t1;s11d14;s12s14s16;s14;s13s15;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;s21;s22;/rC:.868,1.5079,0;-4.3342,-4.5171,0;-4.3385,-3.5171,0;-3.4689,-5.0184,0;-3.4687,-3.0132,0;-2.5991,-4.5146,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-2.5946,-3.5094,0;3.2858,-.5036,0;-1.7306,-2.0082,0;3.0029,1.262,0;-.8653,-1.507,0;.868,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.7292,-3.0082,0;-2.5974,-1.5094,0;-4.7669,-4.7677,0;-4.7722,-3.2683,0;-3.4689,-5.5184,0;-3.4709,-2.5132,0;-2.1665,-4.7652,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.5358,-.0705,0;4.5358,-.9365,0;-1.2959,-3.2576,0;

Duplicates CHEMBL5192312

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.sdf

Formula	C₁₇H₁₅N₅O
MW	305.34
InChIKey	QFVBDQLFRQVTET-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.86258
PSA	96.73
MR	88.9141
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.11361
PM7_Total_Energy_ev	-3515.57054
PM7_Electronic_Energy_ev	-25330.89944
PM7_Dipole_Debye	5.53373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	330.62
PM7_COSMO_Volue_cubic_ang	360.36
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.1711793173713705
OPENEYE_Name	2-(2-amino-7-cyano-1-methyl-benzimidazol-5-yl)-~{N}-phenyl-acetamide
SMILES	C(#N)c1cc(cc2c1n(c(n2)N)C)CC(=O)Nc3ccccc3
Canonical_SMILES	N#Cc1cc(CC(=O)Nc2ccccc2)cc2c1n(C)c(n2)N
InChI	1/C17H15N5O/c1-22-16-12(10-18)7-11(8-14(16)21-17(22)19)9-15(23)20-13-5-3-2-4-6-13/h2-8H,9H2,1H3,(H2,19,21)(H,20,23)/f/h20H,19H2
InChI_3D	1S/C17H15N5O/c1-22-16-12(10-18)7-11(8-14(16)21-17(22)19)9-15(23)20-13-5-3-2-4-6-13/h2-8H,9H2,1H3,(H2,19,21)(H,20,23)
AuxInfo	1/1/N:16,2,3,4,5,6,7,8,17,1,10,9,13,11,15,12,14,18,21,22,19,20,23/E:(3,4)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;s7d8;s8;s9d11;d5s6;;;;s10s15;t1;s11d14;s12s14s16;s14;s13s15;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;s21;s22;/rC:.868,1.5079,0;-4.3342,-4.5171,0;-4.3385,-3.5171,0;-3.4689,-5.0184,0;-3.4687,-3.0132,0;-2.5991,-4.5146,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-2.5946,-3.5094,0;3.2858,-.5036,0;-1.7306,-2.0082,0;3.0029,1.262,0;-.8653,-1.507,0;.868,2.5079,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;-1.7292,-3.0082,0;-2.5974,-1.5094,0;-4.7669,-4.7677,0;-4.7722,-3.2683,0;-3.4689,-5.5184,0;-3.4709,-2.5132,0;-2.1665,-4.7652,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.5358,-.0705,0;4.5358,-.9365,0;-1.2959,-3.2576,0;
Duplicates	CHEMBL5192312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192312.sdf