CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106182 (6489)

Formula C₁₄H₁₈Cl₂N₄

MW 313.23

InChIKey BYOORYSZXJQBQW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.4049

PSA 44.81

MR 85.2737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.52137

PM7_Total_Energy_ev -3240.2177

PM7_Electronic_Energy_ev -23060.67489

PM7_Dipole_Debye 1.60937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.131

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 330.64

PM7_COSMO_Volue_cubic_ang 367.67

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.131

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 2.9588990066225165

OPENEYE_Name 5-(2,4-dichlorophenyl)-~{N},~{N}-dipropyl-1~{H}-1,2,4-triazol-3-amine

SMILES c1cc(cc(c1c2nc(n[nH]2)N(CCC)CCC)Cl)Cl

Canonical_SMILES CCCN(c1n[nH]c(n1)c1ccc(cc1Cl)Cl)CCC

InChI 1/C14H18Cl2N4/c1-3-7-20(8-4-2)14-17-13(18-19-14)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C14H18Cl2N4/c1-3-7-20(8-4-2)14-17-13(18-19-14)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)

AuxInfo 1/1/N:9,10,11,12,2,1,13,14,3,5,4,6,7,8,19,20,15,17,16,18/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s9;s10;s11;s12;d7s8;d8;s7s16;s8s13s14;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.8788,-1.4515,0;.6713,-4.5007,0;3.8841,-1.5549,0;1.0791,-3.5876,0;2.8895,-1.6582,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.8271,-.9542,0;4.9304,-1.9489,0;5.3761,-1.3999,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;3.9358,-2.0522,0;3.8324,-1.0575,0;.6226,-3.3837,0;1.5357,-3.7916,0;2.9411,-2.1555,0;2.8378,-1.1609,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.8065,1.0908,0;

Duplicates CHEMBL106182

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.sdf

Formula	C₁₄H₁₈Cl₂N₄
MW	313.23
InChIKey	BYOORYSZXJQBQW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.4049
PSA	44.81
MR	85.2737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.52137
PM7_Total_Energy_ev	-3240.2177
PM7_Electronic_Energy_ev	-23060.67489
PM7_Dipole_Debye	1.60937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.131
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	330.64
PM7_COSMO_Volue_cubic_ang	367.67
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.131
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	2.9588990066225165
OPENEYE_Name	5-(2,4-dichlorophenyl)-~{N},~{N}-dipropyl-1~{H}-1,2,4-triazol-3-amine
SMILES	c1cc(cc(c1c2nc(n[nH]2)N(CCC)CCC)Cl)Cl
Canonical_SMILES	CCCN(c1n[nH]c(n1)c1ccc(cc1Cl)Cl)CCC
InChI	1/C14H18Cl2N4/c1-3-7-20(8-4-2)14-17-13(18-19-14)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C14H18Cl2N4/c1-3-7-20(8-4-2)14-17-13(18-19-14)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19)
AuxInfo	1/1/N:9,10,11,12,2,1,13,14,3,5,4,6,7,8,19,20,15,17,16,18/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s9;s10;s11;s12;d7s8;d8;s7s16;s8s13s14;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-1.1577,1.2924,0;-2.1089,1.6011,0;-2.6492,-.0478,0;-.9512,.3086,0;-2.8557,.936,0;-1.6959,-.3665,0;;1.308,-.9518,0;4.8788,-1.4515,0;.6713,-4.5007,0;3.8841,-1.5549,0;1.0791,-3.5876,0;2.8895,-1.6582,0;1.487,-2.6746,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.8948,-1.7615,0;-3.8055,1.2488,0;-1.4905,-1.3451,0;-.7857,1.6265,0;-2.2116,2.0904,0;-3.0226,-.3803,0;4.8271,-.9542,0;4.9304,-1.9489,0;5.3761,-1.3999,0;1.1278,-4.7046,0;.2148,-4.2968,0;.4674,-4.9572,0;3.9358,-2.0522,0;3.8324,-1.0575,0;.6226,-3.3837,0;1.5357,-3.7916,0;2.9411,-2.1555,0;2.8378,-1.1609,0;1.0304,-2.4707,0;1.9435,-2.8785,0;.8065,1.0908,0;
Duplicates	CHEMBL106182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106182.sdf