CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199172 (2542123)

Formula C₉H₁₁N₃O

MW 177.21

InChIKey XHZRZIOKIRLFQC-GIMVELNWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.7453

PSA 53.07

MR 51.8914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.51977

PM7_Total_Energy_ev -2106.5009

PM7_Electronic_Energy_ev -12138.37172

PM7_Dipole_Debye 5.12236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev 0.257

PM7_COSMO_Area_square_ang 204.44

PM7_COSMO_Volue_cubic_ang 209.06

PM7_Electron_Affinity_ev -0.257

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.0035

PM7_Electronigativity_ev 4.0035

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 1.8810013202675742

OPENEYE_Name 7-methoxy-1-methyl-benzimidazol-2-amine

SMILES c1cc2c(c(c1)OC)n(c(n2)N)C

Canonical_SMILES COc1cccc2c1n(C)c(n2)N

InChI 1/C9H11N3O/c1-12-8-6(11-9(12)10)4-3-5-7(8)13-2/h3-5H,1-2H3,(H2,10,11)/f/h10H2

InChI_3D 1S/C9H11N3O/c1-12-8-6(11-9(12)10)4-3-5-7(8)13-2/h3-5H,1-2H3,(H2,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,6,5,7,12,10,11,13/F:m/rA:24nCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4d7;s5s7s8;s7;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;3.0028,2.2678,0;.002,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-.248,2.5807,0;-.431,3.2637,0;.252,3.4467,0;4.5358,.0693,0;4.5358,.9353,0;

Duplicates CHEMBL5199172

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.sdf

Formula	C₉H₁₁N₃O
MW	177.21
InChIKey	XHZRZIOKIRLFQC-GIMVELNWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.7453
PSA	53.07
MR	51.8914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.51977
PM7_Total_Energy_ev	-2106.5009
PM7_Electronic_Energy_ev	-12138.37172
PM7_Dipole_Debye	5.12236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	0.257
PM7_COSMO_Area_square_ang	204.44
PM7_COSMO_Volue_cubic_ang	209.06
PM7_Electron_Affinity_ev	-0.257
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.0035
PM7_Electronigativity_ev	4.0035
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	1.8810013202675742
OPENEYE_Name	7-methoxy-1-methyl-benzimidazol-2-amine
SMILES	c1cc2c(c(c1)OC)n(c(n2)N)C
Canonical_SMILES	COc1cccc2c1n(C)c(n2)N
InChI	1/C9H11N3O/c1-12-8-6(11-9(12)10)4-3-5-7(8)13-2/h3-5H,1-2H3,(H2,10,11)/f/h10H2
InChI_3D	1S/C9H11N3O/c1-12-8-6(11-9(12)10)4-3-5-7(8)13-2/h3-5H,1-2H3,(H2,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,6,5,7,12,10,11,13/F:m/rA:24nCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;s4d7;s5s7s8;s7;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s12;s12;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.2858,.5022,0;3.0028,2.2678,0;.002,3.0137,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.868,2.5137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1574,2.7434,0;-.248,2.5807,0;-.431,3.2637,0;.252,3.4467,0;4.5358,.0693,0;4.5358,.9353,0;
Duplicates	CHEMBL5199172
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199172.sdf