CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14938_s0 (12129)

Formula C₁₉H₁₉FO₄

MW 330.36

InChIKey ALIVXCSEERJYHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.0485

PSA 52.6

MR 88.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.48182

PM7_Total_Energy_ev -4237.51425

PM7_Electronic_Energy_ev -30998.48601

PM7_Dipole_Debye 3.67193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 341.83

PM7_COSMO_Volue_cubic_ang 398.21

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.667434885443976

OPENEYE_Name [(1~{S})-1-acetoxyethyl] (2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoate

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

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

InChI 1/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3

InChI_3D 1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3/t12-,14-/m0/s1

AuxInfo 1/0/N:16,15,17,1,2,3,4,5,7,6,8,18,13,19,9,11,10,12,14,24,20,21,22,23/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;s13;;;s11s14s16;s17;d13;d14;s13s19;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/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;4.0133,5.9979,0;1.0133,6.0111,0;5.0133,5.9935,0;.0177,7.0155,0;2.5215,7.8705,0;.0133,6.0155,0;2.5171,6.8705,0;3.5095,5.1341,0;1.5095,5.1429,0;3.5171,6.8661,0;1.5171,6.8749,0;-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;5.0111,5.4935,0;5.0155,6.4935,0;5.5133,5.9913,0;.5177,7.0133,0;-.4822,7.0177,0;.0199,7.5155,0;3.0215,7.8683,0;2.0215,7.8727,0;2.5237,8.3705,0;-.4866,6.0177,0;2.5149,6.3705,0;

Duplicates DB14938_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.sdf

Formula	C₁₉H₁₉FO₄
MW	330.36
InChIKey	ALIVXCSEERJYHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.0485
PSA	52.6
MR	88.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.48182
PM7_Total_Energy_ev	-4237.51425
PM7_Electronic_Energy_ev	-30998.48601
PM7_Dipole_Debye	3.67193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	341.83
PM7_COSMO_Volue_cubic_ang	398.21
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.667434885443976
OPENEYE_Name	[(1~{S})-1-acetoxyethyl] (2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoate
SMILES	c1ccc(cc1)c2ccc(cc2F)C(C(=O)OC(C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@@H](OC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C)C
InChI	1/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChI_3D	1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3/t12-,14-/m0/s1
AuxInfo	1/0/N:16,15,17,1,2,3,4,5,7,6,8,18,13,19,9,11,10,12,14,24,20,21,22,23/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s7d8;s8d10;;;s13;;;s11s14s16;s17;d13;d14;s13s19;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/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;4.0133,5.9979,0;1.0133,6.0111,0;5.0133,5.9935,0;.0177,7.0155,0;2.5215,7.8705,0;.0133,6.0155,0;2.5171,6.8705,0;3.5095,5.1341,0;1.5095,5.1429,0;3.5171,6.8661,0;1.5171,6.8749,0;-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;5.0111,5.4935,0;5.0155,6.4935,0;5.5133,5.9913,0;.5177,7.0133,0;-.4822,7.0177,0;.0199,7.5155,0;3.0215,7.8683,0;2.0215,7.8727,0;2.5237,8.3705,0;-.4866,6.0177,0;2.5149,6.3705,0;
Duplicates	DB14938_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14938_s0.sdf