CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186376_s0 (100913)

Formula C₁₇H₁₇ClO₄

MW 320.77

InChIKey ASDCLYXOQCGHNT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.6637

PSA 66.76

MR 84.7896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.35778

PM7_Total_Energy_ev -3765.53389

PM7_Electronic_Energy_ev -26104.35785

PM7_Dipole_Debye 2.90718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 330.22

PM7_COSMO_Volue_cubic_ang 373.72

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.865

PM7_Global_Hardness_ev 4.4325

PM7_Global_Softness_ev 0.22560631697687536

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.108125

PM7_Electrophilicity_ev 2.9657367456288775

OPENEYE_Name 2-[4-[(~{S})-(4-chlorophenyl)-hydroxy-methyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)O)OC(C(=O)O)(C)C

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccc(cc1)OC(C(=O)O)(C)C)O

InChI 1/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)/t15-/m1/s1

AuxInfo 1/1/N:14,15,3,4,1,2,7,8,5,6,10,9,12,11,16,13,17,22,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:14,15,3,4,1,2,7,8,5,6,10,9,12,11,16,13,17,22,20,19,18,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9s10;s13s14s15;d13;s13;s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;0,-1.75,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;1,-1.75,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;-.5,-1.75,0;-3.0311,3.7604,0;1.25,-1.317,0;

Duplicates ChEBI186376_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.sdf

Formula	C₁₇H₁₇ClO₄
MW	320.77
InChIKey	ASDCLYXOQCGHNT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.6637
PSA	66.76
MR	84.7896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.35778
PM7_Total_Energy_ev	-3765.53389
PM7_Electronic_Energy_ev	-26104.35785
PM7_Dipole_Debye	2.90718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	330.22
PM7_COSMO_Volue_cubic_ang	373.72
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.865
PM7_Global_Hardness_ev	4.4325
PM7_Global_Softness_ev	0.22560631697687536
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.108125
PM7_Electrophilicity_ev	2.9657367456288775
OPENEYE_Name	2-[4-[(~{S})-(4-chlorophenyl)-hydroxy-methyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)O)OC(C(=O)O)(C)C
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccc(cc1)OC(C(=O)O)(C)C)O
InChI	1/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)/t15-/m1/s1
AuxInfo	1/1/N:14,15,3,4,1,2,7,8,5,6,10,9,12,11,16,13,17,22,20,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:14,15,3,4,1,2,7,8,5,6,10,9,12,11,16,13,17,22,20,19,18,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9s10;s13s14s15;d13;s13;s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;0,-1.75,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;1,-1.75,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;-.5,-1.75,0;-3.0311,3.7604,0;1.25,-1.317,0;
Duplicates	ChEBI186376_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186376_s0.sdf