CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38067 (12244)

Formula C₉H₁₆ClN₅

MW 229.71

InChIKey WJNRPILHGGKWCK-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.3116

PSA 62.73

MR 62.6764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.25648

PM7_Total_Energy_ev -2519.53549

PM7_Electronic_Energy_ev -16124.31046

PM7_Dipole_Debye 5.04028

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 261.43

PM7_COSMO_Volue_cubic_ang 278.71

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.5957225005445435

OPENEYE_Name 6-chloro-~{N}2,~{N}4-diisopropyl-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)Cl)NC(C)C)NC(C)C

Canonical_SMILES CC(Nc1nc(NC(C)C)nc(n1)Cl)C

InChI 1/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,8,9,3,1,2,15,13,14,11,12,10/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;d1s2;s1d3;d2s3;s1s8;s2s9;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI38067

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.sdf

Formula	C₉H₁₆ClN₅
MW	229.71
InChIKey	WJNRPILHGGKWCK-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.3116
PSA	62.73
MR	62.6764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.25648
PM7_Total_Energy_ev	-2519.53549
PM7_Electronic_Energy_ev	-16124.31046
PM7_Dipole_Debye	5.04028
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	261.43
PM7_COSMO_Volue_cubic_ang	278.71
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.5957225005445435
OPENEYE_Name	6-chloro-~{N}2,~{N}4-diisopropyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
Canonical_SMILES	CC(Nc1nc(NC(C)C)nc(n1)Cl)C
InChI	1/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,8,9,3,1,2,15,13,14,11,12,10/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;d1s2;s1d3;d2s3;s1s8;s2s9;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;.1295,1.5004,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;.1281,2.0004,0;.131,1.0004,0;.6295,1.5019,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;-.8719,1.9974,0;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI38067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38067.sdf