CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50099 (14311)

Formula C₉H₉ClO₃

MW 200.62

InChIKey WHKUVVPPKQRRBV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

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 1.79

logP 2.1118

PSA 46.53

MR 49.4888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.33401

PM7_Total_Energy_ev -2379.67347

PM7_Electronic_Energy_ev -12089.0591

PM7_Dipole_Debye 2.40273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 219.81

PM7_COSMO_Volue_cubic_ang 223.45

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 2.6200868337850047

OPENEYE_Name 2-(4-chloro-2-methyl-phenoxy)acetic acid

SMILES c1cc(cc(c1OCC(=O)O)C)Cl

Canonical_SMILES OC(=O)COc1ccc(cc1C)Cl

InChI 1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,2,1,3,9,4,6,5,7,13,10,11,12/E:(11,12)/F:8,2,1,3,9,4,6,5,7,13,11,10,12/rA:22nCCCCCCCCCOOOClHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;d7;s7;s5s9;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;1.7328,-.0038,0;-.866,-1.5,0;-1.7321,-3,0;-2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.616,-1.933,0;-1.116,-1.067,0;-3.0311,-1.75,0;

Duplicates ChEBI50099

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.sdf

Formula	C₉H₉ClO₃
MW	200.62
InChIKey	WHKUVVPPKQRRBV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
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	1.79
logP	2.1118
PSA	46.53
MR	49.4888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.33401
PM7_Total_Energy_ev	-2379.67347
PM7_Electronic_Energy_ev	-12089.0591
PM7_Dipole_Debye	2.40273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	219.81
PM7_COSMO_Volue_cubic_ang	223.45
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	2.6200868337850047
OPENEYE_Name	2-(4-chloro-2-methyl-phenoxy)acetic acid
SMILES	c1cc(cc(c1OCC(=O)O)C)Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1C)Cl
InChI	1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,2,1,3,9,4,6,5,7,13,10,11,12/E:(11,12)/F:8,2,1,3,9,4,6,5,7,13,11,10,12/rA:22nCCCCCCCCCOOOClHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s7;d7;s7;s5s9;s6;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.7321,-2,0;1.7328,-.0038,0;-.866,-1.5,0;-1.7321,-3,0;-2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.616,-1.933,0;-1.116,-1.067,0;-3.0311,-1.75,0;
Duplicates	ChEBI50099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50099.sdf