CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189628_s0 (2531720)

Formula C₁₃H₁₃ClO₃

MW 252.7

InChIKey KMCKVWGKONABQA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.7207

PSA 57.53

MR 65.7646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.19282

PM7_Total_Energy_ev -2925.26176

PM7_Electronic_Energy_ev -18276.90797

PM7_Dipole_Debye 1.66444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 258.29

PM7_COSMO_Volue_cubic_ang 287.19

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 3.12691354018977

OPENEYE_Name (2~{E})-2-[(5~{R})-2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid

SMILES c1cc(cc2c1C(C(=CC(=O)O)CCC2)O)Cl

Canonical_SMILES OC(=O)/C=C/1CCCc2c([C@@H]1O)ccc(c2)Cl

InChI 1/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+/t13-/m1/s1

AuxInfo 1/1/N:12,10,11,2,1,3,8,5,7,6,4,9,13,17,14,15,16/E:(15,16)/F:12,10,11,2,1,3,8,5,7,6,4,9,13,17,15,14,16/rA:30cCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s8;s5;s7;s10s11;s4s7;d9;s9;s13;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0903,1.506,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;

Duplicates CHEMBL5189628_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.sdf

Formula	C₁₃H₁₃ClO₃
MW	252.7
InChIKey	KMCKVWGKONABQA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.7207
PSA	57.53
MR	65.7646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.19282
PM7_Total_Energy_ev	-2925.26176
PM7_Electronic_Energy_ev	-18276.90797
PM7_Dipole_Debye	1.66444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	258.29
PM7_COSMO_Volue_cubic_ang	287.19
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	3.12691354018977
OPENEYE_Name	(2~{E})-2-[(5~{R})-2-chloro-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
SMILES	c1cc(cc2c1C(C(=CC(=O)O)CCC2)O)Cl
Canonical_SMILES	OC(=O)/C=C/1CCCc2c([C@@H]1O)ccc(c2)Cl
InChI	1/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H13ClO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+/t13-/m1/s1
AuxInfo	1/1/N:12,10,11,2,1,3,8,5,7,6,4,9,13,17,14,15,16/E:(15,16)/F:12,10,11,2,1,3,8,5,7,6,4,9,13,17,15,14,16/rA:30cCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s8;s5;s7;s10s11;s4s7;d9;s9;s13;s6;s1;s2;s3;s8;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0903,1.506,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;
Duplicates	CHEMBL5189628_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189628_s0.sdf