CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00712_s0 (790)

Formula C₁₅H₁₃FO₂

MW 244.27

InChIKey SYTBZMRGLBWNTM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.6808

PSA 37.3

MR 68.1878

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.49224

PM7_Total_Energy_ev -3074.26557

PM7_Electronic_Energy_ev -18525.53806

PM7_Dipole_Debye 2.79102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 268.29

PM7_COSMO_Volue_cubic_ang 289.76

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.789140181320561

OPENEYE_Name (2~{R})-2-(3-fluoro-4-phenyl-phenyl)propanoic acid

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

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

InChI 1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,8,15,9,11,10,12,13,18,16,17/E:(3,4)(5,6)(17,18)/F:14,1,2,3,4,5,7,6,8,15,9,11,10,12,13,18,17,16/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;s11s13s14;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;/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;.021,7.7655,0;1.0166,6.7611,0;.0166,6.7655,0;-.8428,8.2693,0;.8893,8.2617,0;-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;1.0188,7.2611,0;1.0144,6.2611,0;1.5166,6.7589,0;-.4833,6.7677,0;.8915,8.7617,0;

Duplicates DB00712_s0;DB05289;DB16159

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.sdf

Formula	C₁₅H₁₃FO₂
MW	244.27
InChIKey	SYTBZMRGLBWNTM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.6808
PSA	37.3
MR	68.1878
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.49224
PM7_Total_Energy_ev	-3074.26557
PM7_Electronic_Energy_ev	-18525.53806
PM7_Dipole_Debye	2.79102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	268.29
PM7_COSMO_Volue_cubic_ang	289.76
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.789140181320561
OPENEYE_Name	(2~{R})-2-(3-fluoro-4-phenyl-phenyl)propanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2F)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1ccc(c(c1)F)c1ccccc1)C
InChI	1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,8,15,9,11,10,12,13,18,16,17/E:(3,4)(5,6)(17,18)/F:14,1,2,3,4,5,7,6,8,15,9,11,10,12,13,18,17,16/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;s11s13s14;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;/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;.021,7.7655,0;1.0166,6.7611,0;.0166,6.7655,0;-.8428,8.2693,0;.8893,8.2617,0;-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;1.0188,7.2611,0;1.0144,6.2611,0;1.5166,6.7589,0;-.4833,6.7677,0;.8915,8.7617,0;
Duplicates	DB00712_s0;DB05289;DB16159
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00712_s0.sdf