CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189227 (103474)

Formula C₁₄H₁₀ClN₃

MW 255.71

InChIKey IHRPRJDMHMNMII-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 3.7921

PSA 41.57

MR 72.2647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.91604

PM7_Total_Energy_ev -2678.49935

PM7_Electronic_Energy_ev -16619.09156

PM7_Dipole_Debye 4.66894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 273.98

PM7_COSMO_Volue_cubic_ang 287.93

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 3.059578006532136

OPENEYE_Name 3-(3-chlorophenyl)-5-phenyl-1~{H}-1,2,4-triazole

SMILES c1ccc(cc1)c2nc(n[nH]2)c3cccc(c3)Cl

Canonical_SMILES Clc1cccc(c1)c1n[nH]c(n1)c1ccccc1

InChI 1/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/f/h17H

InChI_3D 1S/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,18,15,17,16/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNClHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s11;s10;s13d14;d13;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;2.172,-1.515,0;-2.4744,2.2423,0;-3.0098,.592,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.3579,-3.4583,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;2.6692,-1.4619,0;-2.1039,2.5781,0;-2.9071,.1026,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-.5015,2.0426,0;

Duplicates ChEBI189227

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.sdf

Formula	C₁₄H₁₀ClN₃
MW	255.71
InChIKey	IHRPRJDMHMNMII-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	3.7921
PSA	41.57
MR	72.2647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.91604
PM7_Total_Energy_ev	-2678.49935
PM7_Electronic_Energy_ev	-16619.09156
PM7_Dipole_Debye	4.66894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	273.98
PM7_COSMO_Volue_cubic_ang	287.93
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	3.059578006532136
OPENEYE_Name	3-(3-chlorophenyl)-5-phenyl-1~{H}-1,2,4-triazole
SMILES	c1ccc(cc1)c2nc(n[nH]2)c3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)c1n[nH]c(n1)c1ccccc1
InChI	1/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/f/h17H
InChI_3D	1S/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,18,15,17,16/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNClHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s11;s10;s13d14;d13;s14s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-4.1714,1.8809,0;-3.4305,2.5525,0;-3.966,.9022,0;2.172,-1.515,0;-2.4744,2.2423,0;-3.0098,.592,0;1.5816,-.7078,0;1.7634,-2.4334,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;.7644,-2.5446,0;;-1.308,.9518,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.3579,-3.4583,0;-4.647,2.0352,0;-3.5354,3.0414,0;-4.3379,.568,0;2.6692,-1.4619,0;-2.1039,2.5781,0;-2.9071,.1026,0;1.7849,-.251,0;2.0585,-2.837,0;-.3192,-1.779,0;-.5015,2.0426,0;
Duplicates	ChEBI189227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189227.sdf