CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03753 (4040)

Formula C₁₆H₁₅FO₂

MW 258.29

InChIKey CPJBKHZROFMSQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.7692

PSA 26.3

MR 72.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.3345

PM7_Total_Energy_ev -3223.82138

PM7_Electronic_Energy_ev -20266.15408

PM7_Dipole_Debye 3.1687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 288.69

PM7_COSMO_Volue_cubic_ang 312.73

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.707407723855092

OPENEYE_Name methyl (2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoate

SMILES c1ccc(cc1)c2ccc(cc2F)C(C(=O)OC)C

Canonical_SMILES COC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C

InChI 1/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3

InChI_3D 1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,7,6,8,16,9,11,10,12,13,19,17,18/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;;s11s13s14;d13;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;.0177,7.0155,0;-.9866,6.0199,0;.8904,8.5117,0;.0133,6.0155,0;-.8461,7.5193,0;.886,7.5117,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-.9844,6.5199,0;-.9888,5.5199,0;-1.4866,6.0221,0;1.3904,8.5095,0;.3904,8.5139,0;.8926,9.0117,0;.5133,6.0133,0;

Duplicates DB03753

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.sdf

Formula	C₁₆H₁₅FO₂
MW	258.29
InChIKey	CPJBKHZROFMSQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.7692
PSA	26.3
MR	72.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.3345
PM7_Total_Energy_ev	-3223.82138
PM7_Electronic_Energy_ev	-20266.15408
PM7_Dipole_Debye	3.1687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	288.69
PM7_COSMO_Volue_cubic_ang	312.73
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.707407723855092
OPENEYE_Name	methyl (2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoate
SMILES	c1ccc(cc1)c2ccc(cc2F)C(C(=O)OC)C
Canonical_SMILES	COC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C
InChI	1/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3
InChI_3D	1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,7,6,8,16,9,11,10,12,13,19,17,18/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;;s11s13s14;d13;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.8721,4.5105,0;-.8631,4.5155,0;0,2.0104,0;0,3.0104,0;.0089,5.0155,0;-.872,3.5104,0;.0177,7.0155,0;-.9866,6.0199,0;.8904,8.5117,0;.0133,6.0155,0;-.8461,7.5193,0;.886,7.5117,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;1.3058,4.7592,0;-1.2946,4.7681,0;-.9844,6.5199,0;-.9888,5.5199,0;-1.4866,6.0221,0;1.3904,8.5095,0;.3904,8.5139,0;.8926,9.0117,0;.5133,6.0133,0;
Duplicates	DB03753
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03753.sdf