CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08121 (7670)

Formula C₂₁H₁₈O₃

MW 318.37

InChIKey TZTPJJNNACUQQR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

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 4.65

logP 4.4283

PSA 46.53

MR 94.2428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.97041

PM7_Total_Energy_ev -3707.55089

PM7_Electronic_Energy_ev -27362.10858

PM7_Dipole_Debye 2.26839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 346.54

PM7_COSMO_Volue_cubic_ang 395.37

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.583436408977556

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

SMILES c1ccc(cc1)c2ccc(cc2)OC(C(=O)O)Cc3ccccc3

Canonical_SMILES OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1

InChI 1/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/f/h22H

InChI_3D 1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,11,12,7,8,9,10,13,14,20,17,15,16,18,21,19,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/F:2,1,5,6,3,4,11,12,7,8,9,10,13,14,20,17,15,16,18,21,19,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;d11s12;s13d14;;s17;s19s20;d19;s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s23;/rC:;1.1392,9.9939,0;-.8675,.4975,0;.8675,.4975,0;.1391,9.9968,0;1.6417,9.1293,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.3635,9.1263,0;1.1391,8.2588,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;.134,8.2529,0;0,5.0208,0;-1.7321,7.0208,0;-.366,7.3868,0;-.866,6.5208,0;-2.5981,6.5208,0;-1.7321,8.0208,0;0,6.0208,0;0,-.5,0;1.3892,10.4269,0;-1.3001,.2469,0;1.3001,.2469,0;-.1102,10.4302,0;2.1417,9.13,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-.8635,9.1278,0;1.3904,7.8265,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.799,7.6368,0;.067,7.1368,0;-1.116,6.0878,0;-2.1651,8.2708,0;

Duplicates DB08121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.sdf

Formula	C₂₁H₁₈O₃
MW	318.37
InChIKey	TZTPJJNNACUQQR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
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	4.65
logP	4.4283
PSA	46.53
MR	94.2428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.97041
PM7_Total_Energy_ev	-3707.55089
PM7_Electronic_Energy_ev	-27362.10858
PM7_Dipole_Debye	2.26839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	346.54
PM7_COSMO_Volue_cubic_ang	395.37
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.583436408977556
OPENEYE_Name	(2~{S})-3-phenyl-2-(4-phenylphenoxy)propanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)OC(C(=O)O)Cc3ccccc3
Canonical_SMILES	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1
InChI	1/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/f/h22H
InChI_3D	1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,11,12,7,8,9,10,13,14,20,17,15,16,18,21,19,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)/F:2,1,5,6,3,4,11,12,7,8,9,10,13,14,20,17,15,16,18,21,19,23,22,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;d11s12;s13d14;;s17;s19s20;d19;s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s23;/rC:;1.1392,9.9939,0;-.8675,.4975,0;.8675,.4975,0;.1391,9.9968,0;1.6417,9.1293,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.3635,9.1263,0;1.1391,8.2588,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;.134,8.2529,0;0,5.0208,0;-1.7321,7.0208,0;-.366,7.3868,0;-.866,6.5208,0;-2.5981,6.5208,0;-1.7321,8.0208,0;0,6.0208,0;0,-.5,0;1.3892,10.4269,0;-1.3001,.2469,0;1.3001,.2469,0;-.1102,10.4302,0;2.1417,9.13,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-.8635,9.1278,0;1.3904,7.8265,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.799,7.6368,0;.067,7.1368,0;-1.116,6.0878,0;-2.1651,8.2708,0;
Duplicates	DB08121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08121.sdf