CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102326_s0_p0 (2478)

Formula C₁₇H₂₀FNO₄

MW 321.35

InChIKey JRPRINGETIYVSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 1.9447

PSA 55.84

MR 84.8105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.15656

PM7_Total_Energy_ev -4191.18752

PM7_Electronic_Energy_ev -30975.79336

PM7_Dipole_Debye 3.8523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 322.25

PM7_COSMO_Volue_cubic_ang 377.72

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.992815981873112

OPENEYE_Name methyl (1~{S},2~{S},3~{S},5~{R},8~{R})-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES c1cc(ccc1C(=O)OC2CC3CCC(C2C(=O)OC)N3C)F

Canonical_SMILES COC(=O)[C@@H]1[C@H](C[C@@H]2N([C@H]1CC2)C)OC(=O)c1ccc(cc1)F

InChI 1/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3

InChI_3D 1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,9,10,11,5,6,13,14,15,12,7,8,23,18,19,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8;s9s11;s10s12;s11s12;;;s13s14s16;d7;d8;s7s15;s8s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:3.2327,1.2408,0;2.96,-.4726,0;4.2254,1.0828,0;3.9527,-.6306,0;2.605,.4623,0;4.5905,.1463,0;1.6175,.6195,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.578,-.0108,0;3.0532,1.7075,0;2.6445,-.8605,0;4.5392,1.4721,0;4.1302,-1.098,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;

Duplicates CHEMBL102326_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.sdf

Formula	C₁₇H₂₀FNO₄
MW	321.35
InChIKey	JRPRINGETIYVSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	1.9447
PSA	55.84
MR	84.8105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.15656
PM7_Total_Energy_ev	-4191.18752
PM7_Electronic_Energy_ev	-30975.79336
PM7_Dipole_Debye	3.8523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	322.25
PM7_COSMO_Volue_cubic_ang	377.72
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.992815981873112
OPENEYE_Name	methyl (1~{S},2~{S},3~{S},5~{R},8~{R})-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C(=O)OC2CC3CCC(C2C(=O)OC)N3C)F
Canonical_SMILES	COC(=O)[C@@H]1[C@H](C[C@@H]2N([C@H]1CC2)C)OC(=O)c1ccc(cc1)F
InChI	1/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3
InChI_3D	1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,9,10,11,5,6,13,14,15,12,7,8,23,18,19,20,22,21/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8;s9s11;s10s12;s11s12;;;s13s14s16;d7;d8;s7s15;s8s17;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:3.2327,1.2408,0;2.96,-.4726,0;4.2254,1.0828,0;3.9527,-.6306,0;2.605,.4623,0;4.5905,.1463,0;1.6175,.6195,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.578,-.0108,0;3.0532,1.7075,0;2.6445,-.8605,0;4.5392,1.4721,0;4.1302,-1.098,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;
Duplicates	CHEMBL102326_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p0.sdf