CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08792 (8425)

Formula C₉H₉Cl₂NO₂

MW 234.08

InChIKey GZZZSOOGQLOEOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.1587

PSA 40.54

MR 57.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.5591

PM7_Total_Energy_ev -2537.12919

PM7_Electronic_Energy_ev -13715.13247

PM7_Dipole_Debye 3.62755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 233.83

PM7_COSMO_Volue_cubic_ang 249.67

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.809050984178398

OPENEYE_Name 2,2-dichloro-~{N}-(4-hydroxyphenyl)-~{N}-methyl-acetamide

SMILES c1cc(ccc1N(C(=O)C(Cl)Cl)C)O

Canonical_SMILES ClC(C(=O)N(c1ccc(cc1)O)C)Cl

InChI 1/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3

InChI_3D 1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,9,7,13,14,10,12,11/E:(2,3)(4,5)(10,11)/rA:23nCCCCCCCCCNOOClClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7s8;d7;s6;s9;s9;s1;s2;s3;s4;s8;s8;s8;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-.866,-2.5,0;0,-1,0;-1.7321,-1,0;0,3.0104,0;-1.866,-2.5,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.366,-2.5,0;-.433,3.2604,0;

Duplicates DB08792

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.sdf

Formula	C₉H₉Cl₂NO₂
MW	234.08
InChIKey	GZZZSOOGQLOEOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.1587
PSA	40.54
MR	57.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.5591
PM7_Total_Energy_ev	-2537.12919
PM7_Electronic_Energy_ev	-13715.13247
PM7_Dipole_Debye	3.62755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	233.83
PM7_COSMO_Volue_cubic_ang	249.67
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.809050984178398
OPENEYE_Name	2,2-dichloro-~{N}-(4-hydroxyphenyl)-~{N}-methyl-acetamide
SMILES	c1cc(ccc1N(C(=O)C(Cl)Cl)C)O
Canonical_SMILES	ClC(C(=O)N(c1ccc(cc1)O)C)Cl
InChI	1/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3
InChI_3D	1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,9,7,13,14,10,12,11/E:(2,3)(4,5)(10,11)/rA:23nCCCCCCCCCNOOClClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5s7s8;d7;s6;s9;s9;s1;s2;s3;s4;s8;s8;s8;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-.866,-2.5,0;0,-1,0;-1.7321,-1,0;0,3.0104,0;-1.866,-2.5,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.366,-2.5,0;-.433,3.2604,0;
Duplicates	DB08792
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08792.sdf