CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27496 (7642)

Formula C₇H₁₂ClN₅

MW 201.66

InChIKey ODCWYMIRDDJXKW-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

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 1.36

logP 1.5346

PSA 62.73

MR 53.0624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.8835

PM7_Total_Energy_ev -2219.41395

PM7_Electronic_Energy_ev -12564.24205

PM7_Dipole_Debye 5.08254

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 231.65

PM7_COSMO_Volue_cubic_ang 230.68

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 2.578023773006135

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

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

Canonical_SMILES CCNc1nc(NCC)nc(n1)Cl

InChI 1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H

InChI_3D 1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

AuxInfo 1/1/N:4,5,6,7,3,1,2,13,11,12,9,10,8/E:(1,2)(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCNNNNNClHHHHHHHHHHHH/rB:;;;;s4;s5;d1s2;s1d3;d2s3;s1s6;s2s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;-.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;-.3704,1.4989,0;-.8719,1.9974,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI27496

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.sdf

Formula	C₇H₁₂ClN₅
MW	201.66
InChIKey	ODCWYMIRDDJXKW-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
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	1.36
logP	1.5346
PSA	62.73
MR	53.0624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.8835
PM7_Total_Energy_ev	-2219.41395
PM7_Electronic_Energy_ev	-12564.24205
PM7_Dipole_Debye	5.08254
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	231.65
PM7_COSMO_Volue_cubic_ang	230.68
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	2.578023773006135
OPENEYE_Name	6-chloro-~{N}2,~{N}4-diethyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)Cl)NCC)NCC
Canonical_SMILES	CCNc1nc(NCC)nc(n1)Cl
InChI	1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H
InChI_3D	1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
AuxInfo	1/1/N:4,5,6,7,3,1,2,13,11,12,9,10,8/E:(1,2)(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCNNNNNClHHHHHHHHHHHH/rB:;;;;s4;s5;d1s2;s1d3;d2s3;s1s6;s2s7;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;-.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;-.3704,1.4989,0;-.8719,1.9974,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI27496
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27496.sdf