CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09247 (8905)

Formula C₁₁H₁₅ClN₂O₂

MW 242.7

InChIKey GGECDTUJZOXAAR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.5298

PSA 50.36

MR 62.9754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.8864

PM7_Total_Energy_ev -2782.60453

PM7_Electronic_Energy_ev -16401.18164

PM7_Dipole_Debye 4.35193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 279.68

PM7_COSMO_Volue_cubic_ang 290.69

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.6220941931127615

OPENEYE_Name 2-(4-chlorophenoxy)-~{N}'-isopropyl-acetohydrazide

SMILES c1cc(ccc1OCC(=O)NNC(C)C)Cl

Canonical_SMILES CC(NNC(=O)COc1ccc(cc1)Cl)C

InChI 1/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:8,9,3,4,1,2,10,11,6,5,7,16,13,12,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s9;s7;s11s12;d7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;3.5981,-4.5,0;1.5981,-4.5,0;.866,-1.5,0;2.5981,-4.5,0;1.7321,-3,0;2.5981,-3.5,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5981,-5,0;3.5981,-4,0;4.0981,-4.5,0;1.5981,-4,0;1.5981,-5,0;1.0981,-4.5,0;1.116,-1.067,0;.616,-1.933,0;2.5981,-5,0;1.299,-3.25,0;3.0311,-3.25,0;

Duplicates DB09247

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.sdf

Formula	C₁₁H₁₅ClN₂O₂
MW	242.7
InChIKey	GGECDTUJZOXAAR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.5298
PSA	50.36
MR	62.9754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.8864
PM7_Total_Energy_ev	-2782.60453
PM7_Electronic_Energy_ev	-16401.18164
PM7_Dipole_Debye	4.35193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	279.68
PM7_COSMO_Volue_cubic_ang	290.69
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.6220941931127615
OPENEYE_Name	2-(4-chlorophenoxy)-~{N}'-isopropyl-acetohydrazide
SMILES	c1cc(ccc1OCC(=O)NNC(C)C)Cl
Canonical_SMILES	CC(NNC(=O)COc1ccc(cc1)Cl)C
InChI	1/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:8,9,3,4,1,2,10,11,6,5,7,16,13,12,14,15/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8s9;s7;s11s12;d7;s5s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;3.5981,-4.5,0;1.5981,-4.5,0;.866,-1.5,0;2.5981,-4.5,0;1.7321,-3,0;2.5981,-3.5,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5981,-5,0;3.5981,-4,0;4.0981,-4.5,0;1.5981,-4,0;1.5981,-5,0;1.0981,-4.5,0;1.116,-1.067,0;.616,-1.933,0;2.5981,-5,0;1.299,-3.25,0;3.0311,-3.25,0;
Duplicates	DB09247
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09247.sdf