CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30263 (8860)

Formula C₉H₁₆ClN₅

MW 229.71

InChIKey FZXISNSWEXTPMF-KNVRETAMNA-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 3

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 2.29

logP 2.3132

PSA 62.73

MR 62.7144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.1192

PM7_Total_Energy_ev -2519.44768

PM7_Electronic_Energy_ev -16240.67264

PM7_Dipole_Debye 5.1837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 258.14

PM7_COSMO_Volue_cubic_ang 278.32

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 2.5429365598430347

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

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

Canonical_SMILES CCNc1nc(Cl)nc(n1)NC(C)(C)C

InChI 1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)/f/h11,15H

InChI_3D 1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,8,3,1,2,9,15,13,11,12,10,14/E:(2,3,4)/F:m/E:m/rA:31nCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6s7;d1s2;s1d3;d2s3;s1s8;s2s9;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;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;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI30263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.sdf

Formula	C₉H₁₆ClN₅
MW	229.71
InChIKey	FZXISNSWEXTPMF-KNVRETAMNA-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	3
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	2.29
logP	2.3132
PSA	62.73
MR	62.7144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.1192
PM7_Total_Energy_ev	-2519.44768
PM7_Electronic_Energy_ev	-16240.67264
PM7_Dipole_Debye	5.1837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	258.14
PM7_COSMO_Volue_cubic_ang	278.32
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	2.5429365598430347
OPENEYE_Name	~{N}2-~{tert}-butyl-6-chloro-~{N}4-ethyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NC(C)(C)C)NCC
Canonical_SMILES	CCNc1nc(Cl)nc(n1)NC(C)(C)C
InChI	1/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)/f/h11,15H
InChI_3D	1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,8,3,1,2,9,15,13,11,12,10,14/E:(2,3,4)/F:m/E:m/rA:31nCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6s7;d1s2;s1d3;d2s3;s1s8;s2s9;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;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;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI30263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30263.sdf