CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03176 (3449)

Formula C₁₇H₁₆Cl₂O₄

MW 355.22

InChIKey OZYQIQVPUZANTM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.2418

PSA 66.76

MR 91.1258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.37764

PM7_Total_Energy_ev -4019.30254

PM7_Electronic_Energy_ev -28863.33837

PM7_Dipole_Debye 2.53873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 335.77

PM7_COSMO_Volue_cubic_ang 402.08

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.952522919334187

OPENEYE_Name 2-[3,5-dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2Cl)CC(=O)O)Cl)C(C)C)O

Canonical_SMILES OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O

InChI 1/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:14,15,1,2,4,5,16,3,17,7,8,6,11,12,9,13,10,22,23,19,18,20,21/E:(1,2)(5,6)(13,14)(18,19)(21,22)/F:14,15,1,2,4,5,16,3,17,7,8,6,11,12,9,13,10,22,23,19,20,18,21/E:(1,2)(5,6)(13,14)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;;;s7s13;s6s14s15;d13;s9;s13;s8s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,1.5027,0;-2.607,-3.2448,0;;0,2.0104,0;-.866,-2.25,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;-4.3434,-4.2372,0;1.2376,2.8676,0;2.2324,1.1326,0;-3.4752,-3.741,0;1.735,2.0001,0;-4.3478,-5.2372,0;0,3.7604,0;-5.2072,-3.7334,0;0,-1.75,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-3.7233,-3.3069,0;-3.2271,-4.1751,0;2.1687,2.2489,0;-.433,4.0104,0;-5.6414,-3.9815,0;

Duplicates DB03176

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.sdf

Formula	C₁₇H₁₆Cl₂O₄
MW	355.22
InChIKey	OZYQIQVPUZANTM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.2418
PSA	66.76
MR	91.1258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.37764
PM7_Total_Energy_ev	-4019.30254
PM7_Electronic_Energy_ev	-28863.33837
PM7_Dipole_Debye	2.53873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	335.77
PM7_COSMO_Volue_cubic_ang	402.08
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.952522919334187
OPENEYE_Name	2-[3,5-dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]acetic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2Cl)CC(=O)O)Cl)C(C)C)O
Canonical_SMILES	OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
InChI	1/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:14,15,1,2,4,5,16,3,17,7,8,6,11,12,9,13,10,22,23,19,18,20,21/E:(1,2)(5,6)(13,14)(18,19)(21,22)/F:14,15,1,2,4,5,16,3,17,7,8,6,11,12,9,13,10,22,23,19,20,18,21/E:(1,2)(5,6)(13,14)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;;;s7s13;s6s14s15;d13;s9;s13;s8s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,1.5027,0;-2.607,-3.2448,0;;0,2.0104,0;-.866,-2.25,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;-4.3434,-4.2372,0;1.2376,2.8676,0;2.2324,1.1326,0;-3.4752,-3.741,0;1.735,2.0001,0;-4.3478,-5.2372,0;0,3.7604,0;-5.2072,-3.7334,0;0,-1.75,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-3.7233,-3.3069,0;-3.2271,-4.1751,0;2.1687,2.2489,0;-.433,4.0104,0;-5.6414,-3.9815,0;
Duplicates	DB03176
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03176.sdf