CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13056 (10820)

Formula C₉H₇Cl₂N₅

MW 256.09

InChIKey ATCGGEJZONJOCL-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.1722

PSA 90.71

MR 64.0918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.02833

PM7_Total_Energy_ev -2664.30411

PM7_Electronic_Energy_ev -15518.92189

PM7_Dipole_Debye 1.88949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 248.48

PM7_COSMO_Volue_cubic_ang 258.38

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.3327232472324724

OPENEYE_Name 6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

SMILES c1cc(c(cc1Cl)c2nc(nc(n2)N)N)Cl

Canonical_SMILES Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl

InChI 1/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)/f/h12-13H2

InChI_3D 1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,15,16,13,14,10,11,12/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCNNNNNClClHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;d7s8;s7d9;d8s9;s8;s9;s5;s6;s1;s2;s3;s13;s13;s14;s14;/rC:-2.6114,1.4871,0;-1.7438,1.9949,0;-1.735,-.0103,0;-.8675,.4974,0;-2.6026,.4871,0;-.8675,1.5026,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-3.4657,-.018,0;-.0044,2.0077,0;-3.0462,1.7339,0;-1.7483,2.4948,0;-1.7328,-.5103,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;

Duplicates DB13056

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.sdf

Formula	C₉H₇Cl₂N₅
MW	256.09
InChIKey	ATCGGEJZONJOCL-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.1722
PSA	90.71
MR	64.0918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.02833
PM7_Total_Energy_ev	-2664.30411
PM7_Electronic_Energy_ev	-15518.92189
PM7_Dipole_Debye	1.88949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	248.48
PM7_COSMO_Volue_cubic_ang	258.38
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.3327232472324724
OPENEYE_Name	6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILES	c1cc(c(cc1Cl)c2nc(nc(n2)N)N)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl
InChI	1/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)/f/h12-13H2
InChI_3D	1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,15,16,13,14,10,11,12/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:23nCCCCCCCCCNNNNNClClHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;d7s8;s7d9;d8s9;s8;s9;s5;s6;s1;s2;s3;s13;s13;s14;s14;/rC:-2.6114,1.4871,0;-1.7438,1.9949,0;-1.735,-.0103,0;-.8675,.4974,0;-2.6026,.4871,0;-.8675,1.5026,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-3.4657,-.018,0;-.0044,2.0077,0;-3.0462,1.7339,0;-1.7483,2.4948,0;-1.7328,-.5103,0;1.3005,-2.7527,0;.4345,-2.7527,0;2.604,.9974,0;3.0348,.2462,0;
Duplicates	DB13056
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13056.sdf