CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191268 (2533561)

Formula C₁₂H₁₁N₃O

MW 213.24

InChIKey VVXTVMPZTWGDLF-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.841

PSA 53.85

MR 62.1524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.30808

PM7_Total_Energy_ev -2474.18085

PM7_Electronic_Energy_ev -14941.48387

PM7_Dipole_Debye 4.19222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 242.63

PM7_COSMO_Volue_cubic_ang 251.16

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.2265

PM7_Electronigativity_ev 4.2265

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.134970987211665

OPENEYE_Name ~{N}-(2-furylmethyl)-1~{H}-benzimidazol-2-amine

SMILES c1ccc2c(c1)nc([nH]2)NCc3ccco3

Canonical_SMILES c1coc(c1)CNc1nc2c([nH]1)cccc2

InChI 1/C12H11N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-7H,8H2,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C12H11N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-7H,8H2,(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,6,4,5,7,12,10,8,9,11,15,13,14,16/E:(1,2)(5,6)(10,11)(14,15)/F:2,1,3,6,5,4,7,12,10,9,8,11,15,14,13,16/rA:27nCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;s10;s8d11;s9s11;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;s15;/rC:;0,1.0058,0;5.6225,3.821,0;.868,-.4979,0;.868,1.5137,0;4.8792,3.1497,0;6.4879,3.32,0;1.736,-.0013,0;1.736,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2847,2.3404,0;-.4327,-.2506,0;-.4337,1.2545,0;5.5701,4.3182,0;.8677,-.9979,0;.868,2.0137,0;4.3901,3.2536,0;6.9443,3.5242,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5191268

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.sdf

Formula	C₁₂H₁₁N₃O
MW	213.24
InChIKey	VVXTVMPZTWGDLF-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.841
PSA	53.85
MR	62.1524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.30808
PM7_Total_Energy_ev	-2474.18085
PM7_Electronic_Energy_ev	-14941.48387
PM7_Dipole_Debye	4.19222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	242.63
PM7_COSMO_Volue_cubic_ang	251.16
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.2265
PM7_Electronigativity_ev	4.2265
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.134970987211665
OPENEYE_Name	~{N}-(2-furylmethyl)-1~{H}-benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc([nH]2)NCc3ccco3
Canonical_SMILES	c1coc(c1)CNc1nc2c([nH]1)cccc2
InChI	1/C12H11N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-7H,8H2,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C12H11N3O/c1-2-6-11-10(5-1)14-12(15-11)13-8-9-4-3-7-16-9/h1-7H,8H2,(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,6,4,5,7,12,10,8,9,11,15,13,14,16/E:(1,2)(5,6)(10,11)(14,15)/F:2,1,3,6,5,4,7,12,10,9,8,11,15,14,13,16/rA:27nCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;;s10;s8d11;s9s11;s11s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;s15;/rC:;0,1.0058,0;5.6225,3.821,0;.868,-.4979,0;.868,1.5137,0;4.8792,3.1497,0;6.4879,3.32,0;1.736,-.0013,0;1.736,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;4.7857,1.3683,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.2847,2.3404,0;-.4327,-.2506,0;-.4337,1.2545,0;5.5701,4.3182,0;.8677,-.9979,0;.868,2.0137,0;4.3901,3.2536,0;6.9443,3.5242,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5191268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191268.sdf