CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194779 (107962)

Formula C₁₀H₁₁ClO₂

MW 198.65

InChIKey SLNHJHHDMDGTGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.4456

PSA 26.3

MR 52.124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.85304

PM7_Total_Energy_ev -2234.55909

PM7_Electronic_Energy_ev -11804.52822

PM7_Dipole_Debye 3.46429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.754

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 231.49

PM7_COSMO_Volue_cubic_ang 233.83

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.754

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.6738343647519307

OPENEYE_Name ethyl 2-(3-chlorophenyl)acetate

SMILES c1cc(cc(c1)Cl)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cc1cccc(c1)Cl

InChI 1/C10H11ClO2/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3

InChI_3D 1S/C10H11ClO2/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3

AuxInfo 1/0/N:8,10,1,2,3,4,9,5,6,7,13,11,12/rA:24nCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;s8;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;5.1954,-1.0088,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5966,-1.505,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;

Duplicates ChEBI194779

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.sdf

Formula	C₁₀H₁₁ClO₂
MW	198.65
InChIKey	SLNHJHHDMDGTGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.4456
PSA	26.3
MR	52.124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.85304
PM7_Total_Energy_ev	-2234.55909
PM7_Electronic_Energy_ev	-11804.52822
PM7_Dipole_Debye	3.46429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.754
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	231.49
PM7_COSMO_Volue_cubic_ang	233.83
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.754
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.6738343647519307
OPENEYE_Name	ethyl 2-(3-chlorophenyl)acetate
SMILES	c1cc(cc(c1)Cl)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1cccc(c1)Cl
InChI	1/C10H11ClO2/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3
InChI_3D	1S/C10H11ClO2/c1-2-13-10(12)7-8-4-3-5-9(11)6-8/h3-6H,2,7H2,1H3
AuxInfo	1/0/N:8,10,1,2,3,4,9,5,6,7,13,11,12/rA:24nCCCCCCCCCCOOClHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s7;s8;d7;s7s10;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;5.1954,-1.0088,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5966,-1.505,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;1.9834,.4289,0;1.4822,-.4364,0;4.5808,-.0749,0;4.0795,-.9402,0;
Duplicates	ChEBI194779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194779.sdf