CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01018_s0_p7 (1193)

Formula C₉H₁₀Cl₂N₃O

MW 247.1

InChIKey INJOMKTZOLKMBF-OVCZLGLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.9507

PSA 81.14

MR 61.3045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.35262

PM7_Total_Energy_ev -2622.19071

PM7_Electronic_Energy_ev -15401.03206

PM7_Dipole_Debye 11.70198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.865

PM7_LUMO_Energy_ev -4.753

PM7_COSMO_Area_square_ang 240.28

PM7_COSMO_Volue_cubic_ang 261.12

PM7_Electron_Affinity_ev 4.753

PM7_Ionization_Energy_ev 12.865

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -8.809

PM7_Electronigativity_ev 8.809

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 9.565887697238658

OPENEYE_Name [amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylene]ammonium

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

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

InChI 1/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)/p+1/fC9H10Cl2N3O/h14H,12-13H2/q+1

InChI_3D 1S/C9H10Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4,12-13H2,(H,14,15)

AuxInfo 1/1/N:1,2,3,9,4,5,6,7,8,14,15,10,11,12,13/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:25nCCCCCCCCCN+NNOClClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;d8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.4729,3.995,0;1.735,2.0001,0;4.3375,3.4925,0;3.4759,4.995,0;2.6054,3.4976,0;3.467,1.995,0;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;4.7712,3.7412,0;3.0436,5.2463,0;3.9096,5.2437,0;2.1732,3.7489,0;4.336,2.9925,0;

Duplicates DB01018_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.sdf

Formula	C₉H₁₀Cl₂N₃O
MW	247.1
InChIKey	INJOMKTZOLKMBF-OVCZLGLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.9507
PSA	81.14
MR	61.3045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.35262
PM7_Total_Energy_ev	-2622.19071
PM7_Electronic_Energy_ev	-15401.03206
PM7_Dipole_Debye	11.70198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.865
PM7_LUMO_Energy_ev	-4.753
PM7_COSMO_Area_square_ang	240.28
PM7_COSMO_Volue_cubic_ang	261.12
PM7_Electron_Affinity_ev	4.753
PM7_Ionization_Energy_ev	12.865
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-8.809
PM7_Electronigativity_ev	8.809
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	9.565887697238658
OPENEYE_Name	[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylene]ammonium
SMILES	c1cc(c(c(c1)Cl)CC(=O)NC(=[NH2+])N)Cl
Canonical_SMILES	O=C(Cc1c(Cl)cccc1Cl)NC(=[NH2])N
InChI	1/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)/p+1/fC9H10Cl2N3O/h14H,12-13H2/q+1
InChI_3D	1S/C9H10Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4,12-13H2,(H,14,15)
AuxInfo	1/1/N:1,2,3,9,4,5,6,7,8,14,15,10,11,12,13/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:25nCCCCCCCCCN+NNOClClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;d8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;3.4729,3.995,0;1.735,2.0001,0;4.3375,3.4925,0;3.4759,4.995,0;2.6054,3.4976,0;3.467,1.995,0;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;4.7712,3.7412,0;3.0436,5.2463,0;3.9096,5.2437,0;2.1732,3.7489,0;4.336,2.9925,0;
Duplicates	DB01018_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p7.sdf