CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38069 (12245)

Formula C₉H₁₃ClN₆

MW 240.7

InChIKey MZZBPDKVEFVLFF-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.81688

PSA 86.52

MR 62.4634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.02179

PM7_Total_Energy_ev -2664.16737

PM7_Electronic_Energy_ev -16901.23756

PM7_Dipole_Debye 3.89582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 261.15

PM7_COSMO_Volue_cubic_ang 282.18

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.7855820118929633

OPENEYE_Name 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile

SMILES C(#N)C(C)(C)Nc1nc(nc(n1)Cl)NCC

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

InChI 1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H

InChI_3D 1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

AuxInfo 1/1/N:5,6,7,8,1,4,2,3,9,16,10,14,12,13,11,15/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCCNNNNNNClHHHHHHHHHHHHH/rB:;;;;;;s5;s1s6s7;t1;d2s3;s2d4;d3s4;s2s8;s3s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s14;s15;/rC:2.5996,-3.5027,0;;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;3.4656,-4.0027,0;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;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 ChEBI38069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.sdf

Formula	C₉H₁₃ClN₆
MW	240.7
InChIKey	MZZBPDKVEFVLFF-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.81688
PSA	86.52
MR	62.4634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.02179
PM7_Total_Energy_ev	-2664.16737
PM7_Electronic_Energy_ev	-16901.23756
PM7_Dipole_Debye	3.89582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	261.15
PM7_COSMO_Volue_cubic_ang	282.18
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.7855820118929633
OPENEYE_Name	2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile
SMILES	C(#N)C(C)(C)Nc1nc(nc(n1)Cl)NCC
Canonical_SMILES	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C
InChI	1/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)/f/h12,16H
InChI_3D	1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
AuxInfo	1/1/N:5,6,7,8,1,4,2,3,9,16,10,14,12,13,11,15/E:(2,3)/F:m/E:m/rA:29nCCCCCCCCCNNNNNNClHHHHHHHHHHHHH/rB:;;;;;;s5;s1s6s7;t1;d2s3;s2d4;d3s4;s2s8;s3s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s14;s15;/rC:2.5996,-3.5027,0;;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;-.8704,1.4974,0;1.7335,-3.0027,0;3.4656,-4.0027,0;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;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	ChEBI38069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38069.sdf