CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09064_s0 (8709)

Formula C₁₃H₁₄Cl₂O₃

MW 289.16

InChIKey KPSRODZRAIWAKH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

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 3.5898

PSA 46.53

MR 71.2608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.41258

PM7_Total_Energy_ev -3204.74415

PM7_Electronic_Energy_ev -20245.9383

PM7_Dipole_Debye 2.61007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 286.01

PM7_COSMO_Volue_cubic_ang 328.24

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 2.714186888037463

OPENEYE_Name 2-[4-[(1~{R})-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-propanoic acid

SMILES c1cc(ccc1C2CC2(Cl)Cl)OC(C(=O)O)(C)C

Canonical_SMILES OC(=O)C(Oc1ccc(cc1)[C@H]1CC1(Cl)Cl)(C)C

InChI 1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,4,8,5,6,9,7,13,10,17,18,14,15,16/E:(1,2)(3,4)(5,6)(14,15)(16,17)/F:11,12,1,2,3,4,8,5,6,9,7,13,10,17,18,15,14,16/E:(1,2)(3,4)(5,6)(14,15)/rA:32cCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s8s9;;;s7s11s12;d7;s7;s6s13;s10;s10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;.9849,-1.9233,0;0,-1.75,0;.342,-2.6917,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;.9853,-3.4573,0;-.524,-3.1917,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1555,-1.4533,0;1.4182,-2.1728,0;-.4924,-1.8366,0;-.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 DB09064_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.sdf

Formula	C₁₃H₁₄Cl₂O₃
MW	289.16
InChIKey	KPSRODZRAIWAKH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
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	3.5898
PSA	46.53
MR	71.2608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.41258
PM7_Total_Energy_ev	-3204.74415
PM7_Electronic_Energy_ev	-20245.9383
PM7_Dipole_Debye	2.61007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	286.01
PM7_COSMO_Volue_cubic_ang	328.24
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	2.714186888037463
OPENEYE_Name	2-[4-[(1~{R})-2,2-dichlorocyclopropyl]phenoxy]-2-methyl-propanoic acid
SMILES	c1cc(ccc1C2CC2(Cl)Cl)OC(C(=O)O)(C)C
Canonical_SMILES	OC(=O)C(Oc1ccc(cc1)[C@H]1CC1(Cl)Cl)(C)C
InChI	1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,4,8,5,6,9,7,13,10,17,18,14,15,16/E:(1,2)(3,4)(5,6)(14,15)(16,17)/F:11,12,1,2,3,4,8,5,6,9,7,13,10,17,18,15,14,16/E:(1,2)(3,4)(5,6)(14,15)/rA:32cCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s8s9;;;s7s11s12;d7;s7;s6s13;s10;s10;s1;s2;s3;s4;s8;s8;s9;s11;s11;s11;s12;s12;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;.9849,-1.9233,0;0,-1.75,0;.342,-2.6917,0;-.366,4.3764,0;-1.366,2.6444,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;.9853,-3.4573,0;-.524,-3.1917,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1555,-1.4533,0;1.4182,-2.1728,0;-.4924,-1.8366,0;-.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	DB09064_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09064_s0.sdf