CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111951 (13065)

Formula C₁₃H₁₁N₃

MW 209.25

InChIKey VQFBXSRZSUJGOF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.3933

PSA 54.7

MR 65.9341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.97682

PM7_Total_Energy_ev -2303.00196

PM7_Electronic_Energy_ev -14054.49503

PM7_Dipole_Debye 4.85069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 240.86

PM7_COSMO_Volue_cubic_ang 248.16

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.4697044478140007

OPENEYE_Name 4-(1~{H}-benzimidazol-2-yl)aniline

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)c1nc2c([nH]1)cccc2

InChI 1/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,12,10,11,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/F:2,1,6,5,3,4,7,8,9,12,11,10,13,16,15,14/E:(5,6)(7,8)/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;2.8483,1.7923,0;7.5462,.9355,0;7.5462,.0694,0;

Duplicates CHEMBL111951

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.sdf

Formula	C₁₃H₁₁N₃
MW	209.25
InChIKey	VQFBXSRZSUJGOF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.3933
PSA	54.7
MR	65.9341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.97682
PM7_Total_Energy_ev	-2303.00196
PM7_Electronic_Energy_ev	-14054.49503
PM7_Dipole_Debye	4.85069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	240.86
PM7_COSMO_Volue_cubic_ang	248.16
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.4697044478140007
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)aniline
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)c1nc2c([nH]1)cccc2
InChI	1/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,12,10,11,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/F:2,1,6,5,3,4,7,8,9,12,11,10,13,16,15,14/E:(5,6)(7,8)/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;2.8483,1.7923,0;7.5462,.9355,0;7.5462,.0694,0;
Duplicates	CHEMBL111951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111951.sdf