CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192233 (2534607)

Formula C₉H₈N₄

MW 172.19

InChIKey FMHLTUPCCDUOHU-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.60838

PSA 67.63

MR 50.1144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.83961

PM7_Total_Energy_ev -1956.67687

PM7_Electronic_Energy_ev -10901.38782

PM7_Dipole_Debye 3.49869

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 197.13

PM7_COSMO_Volue_cubic_ang 202.48

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.9128451483157365

OPENEYE_Name 2-amino-3-methyl-benzimidazole-4-carbonitrile

SMILES C(#N)c1cccc2c1n(c(n2)N)C

Canonical_SMILES N#Cc1cccc2c1n(C)c(n2)N

InChI 1/C9H8N4/c1-13-8-6(5-10)3-2-4-7(8)12-9(13)11/h2-4H,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C9H8N4/c1-13-8-6(5-10)3-2-4-7(8)12-9(13)11/h2-4H,1H3,(H2,11,12)

AuxInfo 1/1/N:9,2,3,4,1,5,6,7,8,10,13,11,12/F:m/rA:21nCCCCCCCCCNNNNHHHHHHHH/rB:;d2;s2;s1s3;d4;d5s6;;;t1;s6d8;s7s8s9;s8;s2;s3;s4;s9;s9;s9;s13;s13;/rC:.868,2.5137,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;.868,3.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates CHEMBL5192233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.sdf

Formula	C₉H₈N₄
MW	172.19
InChIKey	FMHLTUPCCDUOHU-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.60838
PSA	67.63
MR	50.1144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.83961
PM7_Total_Energy_ev	-1956.67687
PM7_Electronic_Energy_ev	-10901.38782
PM7_Dipole_Debye	3.49869
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	197.13
PM7_COSMO_Volue_cubic_ang	202.48
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.9128451483157365
OPENEYE_Name	2-amino-3-methyl-benzimidazole-4-carbonitrile
SMILES	C(#N)c1cccc2c1n(c(n2)N)C
Canonical_SMILES	N#Cc1cccc2c1n(C)c(n2)N
InChI	1/C9H8N4/c1-13-8-6(5-10)3-2-4-7(8)12-9(13)11/h2-4H,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C9H8N4/c1-13-8-6(5-10)3-2-4-7(8)12-9(13)11/h2-4H,1H3,(H2,11,12)
AuxInfo	1/1/N:9,2,3,4,1,5,6,7,8,10,13,11,12/F:m/rA:21nCCCCCCCCCNNNNHHHHHHHH/rB:;d2;s2;s1s3;d4;d5s6;;;t1;s6d8;s7s8s9;s8;s2;s3;s4;s9;s9;s9;s13;s13;/rC:.868,2.5137,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;.868,3.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	CHEMBL5192233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192233.sdf