CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00629_p7_t0 (692)

Formula C₈H₉Cl₂N₄

MW 232.09

InChIKey WDZVGELJXXEGPV-SLLGIQQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.2155

PSA 88.25

MR 59.9825

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.31214

PM7_Total_Energy_ev -2375.18285

PM7_Electronic_Energy_ev -13120.73168

PM7_Dipole_Debye 12.71538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.693

PM7_LUMO_Energy_ev -4.708

PM7_COSMO_Area_square_ang 236.65

PM7_COSMO_Volue_cubic_ang 248.17

PM7_Electron_Affinity_ev 4.708

PM7_Ionization_Energy_ev 12.693

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -8.7005

PM7_Electronigativity_ev 8.7005

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 9.480112742642454

OPENEYE_Name diaminomethylene-[(~{E})-(2,6-dichlorophenyl)methyleneamino]ammonium

SMILES c1cc(c(c(c1)Cl)C=N[NH+]=C(N)N)Cl

Canonical_SMILES NC(=[NH]/N=C/c1c(Cl)cccc1Cl)N

InChI 1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/fC8H9Cl2N4/h14H,11-12H2/q+1

InChI_3D 1S/C8H9Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4,14H,11-12H2/b13-4+

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,13,14,11,12,9,10/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:23nCCCCCCCCNN+NNClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w7;d8s9;s8;s8;s5;s6;s1;s2;s3;s7;s11;s11;s12;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;2.5995,1.4976,0;3.467,1.995,0;4.3286,.4925,0;5.1991,1.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;4.7609,.2412,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates DB00629_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.sdf

Formula	C₈H₉Cl₂N₄
MW	232.09
InChIKey	WDZVGELJXXEGPV-SLLGIQQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.2155
PSA	88.25
MR	59.9825
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.31214
PM7_Total_Energy_ev	-2375.18285
PM7_Electronic_Energy_ev	-13120.73168
PM7_Dipole_Debye	12.71538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.693
PM7_LUMO_Energy_ev	-4.708
PM7_COSMO_Area_square_ang	236.65
PM7_COSMO_Volue_cubic_ang	248.17
PM7_Electron_Affinity_ev	4.708
PM7_Ionization_Energy_ev	12.693
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-8.7005
PM7_Electronigativity_ev	8.7005
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	9.480112742642454
OPENEYE_Name	diaminomethylene-[(~{E})-(2,6-dichlorophenyl)methyleneamino]ammonium
SMILES	c1cc(c(c(c1)Cl)C=N[NH+]=C(N)N)Cl
Canonical_SMILES	NC(=[NH]/N=C/c1c(Cl)cccc1Cl)N
InChI	1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/fC8H9Cl2N4/h14H,11-12H2/q+1
InChI_3D	1S/C8H9Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4,14H,11-12H2/b13-4+
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,13,14,11,12,9,10/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:23nCCCCCCCCNN+NNClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;w7;d8s9;s8;s8;s5;s6;s1;s2;s3;s7;s11;s11;s12;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;2.5995,1.4976,0;3.467,1.995,0;4.3286,.4925,0;5.1991,1.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;4.7609,.2412,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	DB00629_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p7_t0.sdf