CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13410_s0_p0_t1 (11154)

Formula C₈H₉Cl₂N₄O

MW 248.09

InChIKey IZQGVQCLFSJIIJ-QPOKKYLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 1.7532

PSA 84.42

MR 61.4248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.93499

PM7_Total_Energy_ev -2667.49275

PM7_Electronic_Energy_ev -14844.23629

PM7_Dipole_Debye 7.03673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.307

PM7_LUMO_Energy_ev -5.889

PM7_COSMO_Area_square_ang 249.73

PM7_COSMO_Volue_cubic_ang 263.53

PM7_Electron_Affinity_ev 5.889

PM7_Ionization_Energy_ev 13.307

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -9.598

PM7_Electronigativity_ev 9.598

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 12.418657859261256

OPENEYE_Name [(~{E})-[amino(nitroso)methylene]amino]-[(2,6-dichlorophenyl)methyl]ammonium

SMILES c1cc(c(c(c1)Cl)C[NH2+]N=C(N=O)N)Cl

Canonical_SMILES O=N/C(=N/[NH2+]Cc1c(Cl)cccc1Cl)/N

InChI 1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-3,12H,4H2,(H2,11,13)/p+1/fC8H9Cl2N4O/h12H,11H2/q+1

InChI_3D 1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-3,12H,4H2,(H2,11,13)/p+1

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,14,15,11,12,9,10,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:24nCCCCCCCCNNNN+OClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s7;s7;s8s9;d10;s5;s6;s1;s2;s3;s8;s8;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3345,2.4925,0;1.735,2.0001,0;3.47,2.995,0;5.202,2.9899,0;4.3316,1.4925,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;4.7639,1.2412,0;3.8978,1.2438,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates DB13410_s0_p0_t1;DB13410_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.sdf

Formula	C₈H₉Cl₂N₄O
MW	248.09
InChIKey	IZQGVQCLFSJIIJ-QPOKKYLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	1.7532
PSA	84.42
MR	61.4248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.93499
PM7_Total_Energy_ev	-2667.49275
PM7_Electronic_Energy_ev	-14844.23629
PM7_Dipole_Debye	7.03673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.307
PM7_LUMO_Energy_ev	-5.889
PM7_COSMO_Area_square_ang	249.73
PM7_COSMO_Volue_cubic_ang	263.53
PM7_Electron_Affinity_ev	5.889
PM7_Ionization_Energy_ev	13.307
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-9.598
PM7_Electronigativity_ev	9.598
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	12.418657859261256
OPENEYE_Name	[(~{E})-[amino(nitroso)methylene]amino]-[(2,6-dichlorophenyl)methyl]ammonium
SMILES	c1cc(c(c(c1)Cl)C[NH2+]N=C(N=O)N)Cl
Canonical_SMILES	O=N/C(=N/[NH2+]Cc1c(Cl)cccc1Cl)/N
InChI	1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-3,12H,4H2,(H2,11,13)/p+1/fC8H9Cl2N4O/h12H,11H2/q+1
InChI_3D	1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-3,12H,4H2,(H2,11,13)/p+1
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,14,15,11,12,9,10,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:24nCCCCCCCCNNNN+OClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s7;s7;s8s9;d10;s5;s6;s1;s2;s3;s8;s8;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3345,2.4925,0;1.735,2.0001,0;3.47,2.995,0;5.202,2.9899,0;4.3316,1.4925,0;2.6025,2.4976,0;5.205,3.9899,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;4.7639,1.2412,0;3.8978,1.2438,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	DB13410_s0_p0_t1;DB13410_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p0_t1.sdf