CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13873 (11677)

Formula C₁₇H₁₅ClO₄

MW 318.76

InChIKey MQOBSOSZFYZQOK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.813

PSA 63.6

MR 84.0493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.8569

PM7_Total_Energy_ev -3738.3553

PM7_Electronic_Energy_ev -25197.35872

PM7_Dipole_Debye 3.94983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 327.19

PM7_COSMO_Volue_cubic_ang 366.43

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.5855

PM7_Electronigativity_ev 5.5855

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 3.4932045963497926

OPENEYE_Name 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoic acid

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

Canonical_SMILES Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C

InChI 1/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)

AuxInfo 1/1/N:15,16,3,4,1,2,7,8,5,6,10,9,12,11,13,14,17,22,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:15,16,3,4,1,2,7,8,5,6,10,9,12,11,13,14,17,22,18,20,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;s14s15s16;d13;d14;s14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;-.866,-2.25,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.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;-3.0311,3.7604,0;

Duplicates DB13873

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.sdf

Formula	C₁₇H₁₅ClO₄
MW	318.76
InChIKey	MQOBSOSZFYZQOK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.813
PSA	63.6
MR	84.0493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.8569
PM7_Total_Energy_ev	-3738.3553
PM7_Electronic_Energy_ev	-25197.35872
PM7_Dipole_Debye	3.94983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	327.19
PM7_COSMO_Volue_cubic_ang	366.43
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.5855
PM7_Electronigativity_ev	5.5855
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	3.4932045963497926
OPENEYE_Name	2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)Cl)OC(C(=O)O)(C)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
InChI	1/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
AuxInfo	1/1/N:15,16,3,4,1,2,7,8,5,6,10,9,12,11,13,14,17,22,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:15,16,3,4,1,2,7,8,5,6,10,9,12,11,13,14,17,22,18,20,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;;s14s15s16;d13;d14;s14;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-1.7321,4.0104,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;-.866,-2.25,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.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;-3.0311,3.7604,0;
Duplicates	DB13873
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13873.sdf