CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08760 (8391)

Formula C₁₅H₁₃ClO₃

MW 276.72

InChIKey CPBLTMSKPQDJPW-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 3.4

logP 3.4147

PSA 46.53

MR 73.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.25971

PM7_Total_Energy_ev -3170.2986

PM7_Electronic_Energy_ev -20608.10076

PM7_Dipole_Debye 2.88323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 287.08

PM7_COSMO_Volue_cubic_ang 322.78

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.7835788714767657

OPENEYE_Name (2~{S})-2-(4-chlorophenoxy)-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)Cl

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)Cl

InChI 1/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,14,10,12,11,15,13,19,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:1,2,3,4,5,8,9,6,7,14,10,12,11,15,13,19,17,16,18/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13s14;d13;s13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5,4.8735,0;.9975,5.741,0;3.0026,5.7441,0;1.5001,6.6116,0;0,2.0104,0;1.5,4.8764,0;2.5052,6.6175,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;1,4.0104,0;3.0052,7.4835,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7494,4.4401,0;.4975,5.7403,0;3.5026,5.7426,0;1.2488,7.0438,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;-2,3.1444,0;

Duplicates DB08760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.sdf

Formula	C₁₅H₁₃ClO₃
MW	276.72
InChIKey	CPBLTMSKPQDJPW-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	3.4
logP	3.4147
PSA	46.53
MR	73.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.25971
PM7_Total_Energy_ev	-3170.2986
PM7_Electronic_Energy_ev	-20608.10076
PM7_Dipole_Debye	2.88323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	287.08
PM7_COSMO_Volue_cubic_ang	322.78
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.7835788714767657
OPENEYE_Name	(2~{S})-2-(4-chlorophenoxy)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)Cl
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)Cl
InChI	1/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,14,10,12,11,15,13,19,16,17,18/E:(2,3)(4,5)(6,7)(8,9)(17,18)/F:1,2,3,4,5,8,9,6,7,14,10,12,11,15,13,19,17,16,18/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s13s14;d13;s13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5,4.8735,0;.9975,5.741,0;3.0026,5.7441,0;1.5001,6.6116,0;0,2.0104,0;1.5,4.8764,0;2.5052,6.6175,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;1,4.0104,0;3.0052,7.4835,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7494,4.4401,0;.4975,5.7403,0;3.5026,5.7426,0;1.2488,7.0438,0;-.5,3.0104,0;.5,3.0104,0;0,4.5104,0;-2,3.1444,0;
Duplicates	DB08760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08760.sdf