CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13410_s0_p7_t0 (11155)

Formula C₈H₉Cl₂N₄O

MW 248.09

InChIKey QKIQJNNDIWGVEH-LHDVXXQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.9262

PSA 82.67

MR 60.8063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.54431

PM7_Total_Energy_ev -2668.50176

PM7_Electronic_Energy_ev -14747.29956

PM7_Dipole_Debye 11.6657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.67

PM7_LUMO_Energy_ev -5.239

PM7_COSMO_Area_square_ang 248.49

PM7_COSMO_Volue_cubic_ang 260.28

PM7_Electron_Affinity_ev 5.239

PM7_Ionization_Energy_ev 12.67

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -8.9545

PM7_Electronigativity_ev 8.9545

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 10.790347227829363

OPENEYE_Name [[(2~{E})-2-[(2,6-dichlorophenyl)methylene]hydrazino]-(hydroxyamino)methylene]ammonium

SMILES c1cc(c(c(c1)Cl)C=NNC(=[NH2+])NO)Cl

Canonical_SMILES ONC(=[NH2])N/N=C/c1c(Cl)cccc1Cl

InChI 1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/p+1/fC8H9Cl2N4O/h13-14H,11H2/q+1

InChI_3D 1S/C8H9Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,13-15H,11H2/b12-4+

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,14,15,9,10,11,12,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;d8;w7;s8s10;s8;s12;s5;s6;s1;s2;s3;s7;s9;s11;s12;s13;s9;/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;4.3286,.4925,0;2.5995,1.4976,0;3.467,1.995,0;5.1991,1.9899,0;6.0636,1.4874,0;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;3.8949,.2438,0;3.4685,2.495,0;5.2006,2.4899,0;6.4974,1.7361,0;4.7609,.2412,0;

Duplicates DB13410_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.sdf

Formula	C₈H₉Cl₂N₄O
MW	248.09
InChIKey	QKIQJNNDIWGVEH-LHDVXXQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.9262
PSA	82.67
MR	60.8063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.54431
PM7_Total_Energy_ev	-2668.50176
PM7_Electronic_Energy_ev	-14747.29956
PM7_Dipole_Debye	11.6657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.67
PM7_LUMO_Energy_ev	-5.239
PM7_COSMO_Area_square_ang	248.49
PM7_COSMO_Volue_cubic_ang	260.28
PM7_Electron_Affinity_ev	5.239
PM7_Ionization_Energy_ev	12.67
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-8.9545
PM7_Electronigativity_ev	8.9545
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	10.790347227829363
OPENEYE_Name	[[(2~{E})-2-[(2,6-dichlorophenyl)methylene]hydrazino]-(hydroxyamino)methylene]ammonium
SMILES	c1cc(c(c(c1)Cl)C=NNC(=[NH2+])NO)Cl
Canonical_SMILES	ONC(=[NH2])N/N=C/c1c(Cl)cccc1Cl
InChI	1/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/p+1/fC8H9Cl2N4O/h13-14H,11H2/q+1
InChI_3D	1S/C8H9Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,13-15H,11H2/b12-4+
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,14,15,9,10,11,12,13/E:(2,3)(6,7)(9,10)/F:m/E:m/rA:24nCCCCCCCCN+NNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;d8;w7;s8s10;s8;s12;s5;s6;s1;s2;s3;s7;s9;s11;s12;s13;s9;/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;4.3286,.4925,0;2.5995,1.4976,0;3.467,1.995,0;5.1991,1.9899,0;6.0636,1.4874,0;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;3.8949,.2438,0;3.4685,2.495,0;5.2006,2.4899,0;6.4974,1.7361,0;4.7609,.2412,0;
Duplicates	DB13410_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13410_s0_p7_t0.sdf