CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01018_s0_p0 (1192)

Formula C₉H₉Cl₂N₃O

MW 246.1

InChIKey INJOMKTZOLKMBF-RZSXHUMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.7365

PSA 78.97

MR 60.3418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.2741

PM7_Total_Energy_ev -2614.42541

PM7_Electronic_Energy_ev -15074.04536

PM7_Dipole_Debye 7.31966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 238.49

PM7_COSMO_Volue_cubic_ang 260.03

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 3.2284080021611237

OPENEYE_Name ~{N}-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide

SMILES c1cc(c(c(c1)Cl)CC(=O)NC(=N)N)Cl

Canonical_SMILES O=C(Cc1c(Cl)cccc1Cl)NC(=N)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)/f/h12,14H,13H2

InChI_3D 1S/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)

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:(2,3)(6,7)(10,11)/rA:24nCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;w8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;4.3345,2.4925,0;1.735,2.0001,0;4.3375,3.4925,0;5.1991,1.9899,0;3.467,1.995,0;2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.7712,3.7412,0;5.1976,1.4899,0;5.6328,2.2386,0;3.4656,1.495,0;

Duplicates DB01018_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.sdf

Formula	C₉H₉Cl₂N₃O
MW	246.1
InChIKey	INJOMKTZOLKMBF-RZSXHUMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.7365
PSA	78.97
MR	60.3418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.2741
PM7_Total_Energy_ev	-2614.42541
PM7_Electronic_Energy_ev	-15074.04536
PM7_Dipole_Debye	7.31966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	238.49
PM7_COSMO_Volue_cubic_ang	260.03
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	3.2284080021611237
OPENEYE_Name	~{N}-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide
SMILES	c1cc(c(c(c1)Cl)CC(=O)NC(=N)N)Cl
Canonical_SMILES	O=C(Cc1c(Cl)cccc1Cl)NC(=N)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)/f/h12,14H,13H2
InChI_3D	1S/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)
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:(2,3)(6,7)(10,11)/rA:24nCCCCCCCCCNNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4s7;w8;s8;s7s8;d7;s5;s6;s1;s2;s3;s9;s9;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;4.3345,2.4925,0;1.735,2.0001,0;4.3375,3.4925,0;5.1991,1.9899,0;3.467,1.995,0;2.6054,3.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.7712,3.7412,0;5.1976,1.4899,0;5.6328,2.2386,0;3.4656,1.495,0;
Duplicates	DB01018_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01018_s0_p0.sdf