CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07551 (7013)

Formula C₁₀H₁₅ClN₆

MW 254.72

InChIKey IUCVBFHDSFSEIK-DXIHCBRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 1.98

logP 2.20698

PSA 86.52

MR 67.2704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.97578

PM7_Total_Energy_ev -2814.06008

PM7_Electronic_Energy_ev -18811.53503

PM7_Dipole_Debye 4.00984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 276.91

PM7_COSMO_Volue_cubic_ang 304.14

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 2.764100352112676

OPENEYE_Name (2~{S})-2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-butanenitrile

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

Canonical_SMILES CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C

InChI 1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/f/h13,17H

InChI_3D 1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,1,4,2,3,10,17,11,15,13,14,12,16/F:m/rA:32cCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s1s7s8;t1;d2s3;s2d4;d3s4;s2s9;s3s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s15;s16;/rC:2.5996,-3.5027,0;;.8675,-1.5027,0;1.735,0,0;.7335,-4.7348,0;-1.8704,1.4945,0;2.2335,-2.1367,0;1.2335,-3.8687,0;-.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;.3005,-4.4848,0;1.1665,-4.9848,0;.4835,-5.1678,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;1.6665,-4.1187,0;.8005,-3.6187,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates DB07551;DB07552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.sdf

Formula	C₁₀H₁₅ClN₆
MW	254.72
InChIKey	IUCVBFHDSFSEIK-DXIHCBRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	1.98
logP	2.20698
PSA	86.52
MR	67.2704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.97578
PM7_Total_Energy_ev	-2814.06008
PM7_Electronic_Energy_ev	-18811.53503
PM7_Dipole_Debye	4.00984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	276.91
PM7_COSMO_Volue_cubic_ang	304.14
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	2.764100352112676
OPENEYE_Name	(2~{S})-2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-butanenitrile
SMILES	C(#N)C(C)(CC)Nc1nc(nc(n1)Cl)NCC
Canonical_SMILES	CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C
InChI	1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/f/h13,17H
InChI_3D	1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,1,4,2,3,10,17,11,15,13,14,12,16/F:m/rA:32cCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s1s7s8;t1;d2s3;s2d4;d3s4;s2s9;s3s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s15;s16;/rC:2.5996,-3.5027,0;;.8675,-1.5027,0;1.735,0,0;.7335,-4.7348,0;-1.8704,1.4945,0;2.2335,-2.1367,0;1.2335,-3.8687,0;-.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;.3005,-4.4848,0;1.1665,-4.9848,0;.4835,-5.1678,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;1.6665,-4.1187,0;.8005,-3.6187,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	DB07551;DB07552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07551.sdf