CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194688 (107864)

Formula C₁₀H₆ClN₃

MW 203.63

InChIKey YHOLVZHNEDDOJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.39738

PSA 41.61

MR 53.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.96475

PM7_Total_Energy_ev -2132.92212

PM7_Electronic_Energy_ev -11651.47466

PM7_Dipole_Debye 5.77679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 215.64

PM7_COSMO_Volue_cubic_ang 226.69

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.737

PM7_Electronigativity_ev 5.737

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 4.03644456708364

OPENEYE_Name 2-chloro-6-imidazol-1-yl-benzonitrile

SMILES C(#N)c1c(cccc1Cl)n2ccnc2

Canonical_SMILES N#Cc1c(Cl)cccc1n1cncc1

InChI 1/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H

InChI_3D 1S/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H

AuxInfo 1/0/N:2,4,3,5,6,1,7,8,10,9,14,11,12,13/rA:20nCCCCCCCCCCNNNClHHHHHH/rB:;d2;s2;;d5;;s1;s3d8;d4s8;t1;s5d7;s6s7s9;s10;s2;s3;s4;s5;s6;s7;/rC:2.2342,2.5478,0;-.3728,4.0426,0;-.3669,3.0425,0;.4962,4.5478,0;;-.3065,.9519,0;1.3131,.9519,0;1.3682,3.0478,0;.4992,2.5426,0;1.3711,4.0529,0;3.1003,2.0478,0;1.0014,0,0;.5007,1.5426,0;2.2357,4.5555,0;-.8069,4.2906,0;-.7992,2.7913,0;.4933,5.0477,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;

Duplicates ChEBI194688

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.sdf

Formula	C₁₀H₆ClN₃
MW	203.63
InChIKey	YHOLVZHNEDDOJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.39738
PSA	41.61
MR	53.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.96475
PM7_Total_Energy_ev	-2132.92212
PM7_Electronic_Energy_ev	-11651.47466
PM7_Dipole_Debye	5.77679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	215.64
PM7_COSMO_Volue_cubic_ang	226.69
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.737
PM7_Electronigativity_ev	5.737
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	4.03644456708364
OPENEYE_Name	2-chloro-6-imidazol-1-yl-benzonitrile
SMILES	C(#N)c1c(cccc1Cl)n2ccnc2
Canonical_SMILES	N#Cc1c(Cl)cccc1n1cncc1
InChI	1/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H
InChI_3D	1S/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H
AuxInfo	1/0/N:2,4,3,5,6,1,7,8,10,9,14,11,12,13/rA:20nCCCCCCCCCCNNNClHHHHHH/rB:;d2;s2;;d5;;s1;s3d8;d4s8;t1;s5d7;s6s7s9;s10;s2;s3;s4;s5;s6;s7;/rC:2.2342,2.5478,0;-.3728,4.0426,0;-.3669,3.0425,0;.4962,4.5478,0;;-.3065,.9519,0;1.3131,.9519,0;1.3682,3.0478,0;.4992,2.5426,0;1.3711,4.0529,0;3.1003,2.0478,0;1.0014,0,0;.5007,1.5426,0;2.2357,4.5555,0;-.8069,4.2906,0;-.7992,2.7913,0;.4933,5.0477,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;
Duplicates	ChEBI194688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194688.sdf