CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180505 (96321)

Formula C₁₃H₁₁N₃

MW 209.25

InChIKey YWNXHTNWOQHFRL-YAQRNVERNA-N

Entry_Date 2023-11-01

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 3.01

logP 3.3933

PSA 54.7

MR 65.9341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.28847

PM7_Total_Energy_ev -2303.03786

PM7_Electronic_Energy_ev -14374.97155

PM7_Dipole_Debye 1.82426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 237.2

PM7_COSMO_Volue_cubic_ang 247.84

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.5950275290957925

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

SMILES c1ccc(c(c1)c2nc3ccccc3[nH]2)N

Canonical_SMILES Nc1ccccc1c1nc2c([nH]1)cccc2

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

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

AuxInfo 1/1/N:1,4,2,3,5,8,6,7,9,12,10,11,13,16,14,15/E:(3,4)(7,8)(11,12)(15,16)/F:1,4,3,2,5,8,7,6,9,12,11,10,13,16,15,14/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:5.7858,1.3744,0;;0,1.0058,0;6.2909,.5113,0;4.7858,1.3743,0;.868,-.4979,0;.868,1.5137,0;5.791,-.3607,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2885,-1.2372,0;6.0345,1.8082,0;-.4327,-.2506,0;-.4337,1.2545,0;6.7909,.5135,0;4.5351,1.8069,0;.8677,-.9979,0;.868,2.0137,0;6.0435,-.7922,0;2.8483,1.7923,0;4.5398,-1.6695,0;3.7885,-1.2387,0;

Duplicates ChEBI180505

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.sdf

Formula	C₁₃H₁₁N₃
MW	209.25
InChIKey	YWNXHTNWOQHFRL-YAQRNVERNA-N
Entry_Date	2023-11-01
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	3.01
logP	3.3933
PSA	54.7
MR	65.9341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.28847
PM7_Total_Energy_ev	-2303.03786
PM7_Electronic_Energy_ev	-14374.97155
PM7_Dipole_Debye	1.82426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	237.2
PM7_COSMO_Volue_cubic_ang	247.84
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.5950275290957925
OPENEYE_Name	2-(1~{H}-benzimidazol-2-yl)aniline
SMILES	c1ccc(c(c1)c2nc3ccccc3[nH]2)N
Canonical_SMILES	Nc1ccccc1c1nc2c([nH]1)cccc2
InChI	1/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)
AuxInfo	1/1/N:1,4,2,3,5,8,6,7,9,12,10,11,13,16,14,15/E:(3,4)(7,8)(11,12)(15,16)/F:1,4,3,2,5,8,7,6,9,12,11,10,13,16,15,14/rA:27nCCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;/rC:5.7858,1.3744,0;;0,1.0058,0;6.2909,.5113,0;4.7858,1.3743,0;.868,-.4979,0;.868,1.5137,0;5.791,-.3607,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;4.7859,-.3697,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2885,-1.2372,0;6.0345,1.8082,0;-.4327,-.2506,0;-.4337,1.2545,0;6.7909,.5135,0;4.5351,1.8069,0;.8677,-.9979,0;.868,2.0137,0;6.0435,-.7922,0;2.8483,1.7923,0;4.5398,-1.6695,0;3.7885,-1.2387,0;
Duplicates	ChEBI180505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180505.sdf