CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07842 (7334)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey CJMVTSLLWMPEKQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

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 3.44

logP 3.3237

PSA 46.53

MR 78.5798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.13633

PM7_Total_Energy_ev -3216.83113

PM7_Electronic_Energy_ev -22431.76996

PM7_Dipole_Debye 2.52704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 305.42

PM7_COSMO_Volue_cubic_ang 343.59

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.2917564622943813

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

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

Canonical_SMILES CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1

InChI 1/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,11,10,12,17,13,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(18,19)/F:14,15,1,2,3,4,5,6,7,8,9,16,11,10,12,17,13,19,18,20/E:(4,5)(6,7)(8,9)(10,11)/rA:38cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s11s14;s10;s13s16;d13;s13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5052,6.6204,0;-3.0077,5.7529,0;-1.0026,5.7499,0;-2.5051,4.8824,0;0,2.0104,0;-2.5052,6.6175,0;-1.5,4.8764,0;1,4.0104,0;-3.5052,8.3495,0;-3.0052,7.4835,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2558,7.0538,0;-3.5077,5.7536,0;-.5026,5.7513,0;-2.7564,4.4501,0;-3.9382,8.0995,0;-3.0722,8.5995,0;-3.7552,8.7825,0;-3.4382,7.2335,0;-2.5722,7.7335,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;2,3.1444,0;

Duplicates DB07842

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	CJMVTSLLWMPEKQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
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	3.44
logP	3.3237
PSA	46.53
MR	78.5798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.13633
PM7_Total_Energy_ev	-3216.83113
PM7_Electronic_Energy_ev	-22431.76996
PM7_Dipole_Debye	2.52704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	305.42
PM7_COSMO_Volue_cubic_ang	343.59
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.2917564622943813
OPENEYE_Name	(2~{S})-2-(4-ethylphenoxy)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)CC
Canonical_SMILES	CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
InChI	1/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,9,16,11,10,12,17,13,18,19,20/E:(4,5)(6,7)(8,9)(10,11)(18,19)/F:14,15,1,2,3,4,5,6,7,8,9,16,11,10,12,17,13,19,18,20/E:(4,5)(6,7)(8,9)(10,11)/rA:38cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s11s14;s10;s13s16;d13;s13;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5052,6.6204,0;-3.0077,5.7529,0;-1.0026,5.7499,0;-2.5051,4.8824,0;0,2.0104,0;-2.5052,6.6175,0;-1.5,4.8764,0;1,4.0104,0;-3.5052,8.3495,0;-3.0052,7.4835,0;0,3.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2558,7.0538,0;-3.5077,5.7536,0;-.5026,5.7513,0;-2.7564,4.4501,0;-3.9382,8.0995,0;-3.0722,8.5995,0;-3.7552,8.7825,0;-3.4382,7.2335,0;-2.5722,7.7335,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;2,3.1444,0;
Duplicates	DB07842
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07842.sdf