CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102326_s0_p7 (2479)

Formula C₁₇H₂₁FNO₄

MW 322.36

InChIKey JRPRINGETIYVSV-MGCWASOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.1589

PSA 57.04

MR 85.7732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.17253

PM7_Total_Energy_ev -4198.54202

PM7_Electronic_Energy_ev -31509.56176

PM7_Dipole_Debye 12.93098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.601

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 323.65

PM7_COSMO_Volue_cubic_ang 379.99

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 12.601

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -8.0395

PM7_Electronigativity_ev 8.0395

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 7.084682697577551

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

SMILES c1cc(ccc1C(=O)OC2CC3CCC(C2C(=O)OC)[NH+]3C)F

Canonical_SMILES COC(=O)[C@@H]1[C@H](C[C@@H]2[N@H+]([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/p+1/fC17H21FNO4/h19H/q+1

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/p+1/t12-,13+,14+,15+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;

Duplicates CHEMBL102326_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.sdf

Formula	C₁₇H₂₁FNO₄
MW	322.36
InChIKey	JRPRINGETIYVSV-MGCWASOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.1589
PSA	57.04
MR	85.7732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.17253
PM7_Total_Energy_ev	-4198.54202
PM7_Electronic_Energy_ev	-31509.56176
PM7_Dipole_Debye	12.93098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.601
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	323.65
PM7_COSMO_Volue_cubic_ang	379.99
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	12.601
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-8.0395
PM7_Electronigativity_ev	8.0395
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	7.084682697577551
OPENEYE_Name	methyl (1~{S},2~{S},3~{S},5~{R},8~{R})-3-(4-fluorobenzoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1cc(ccc1C(=O)OC2CC3CCC(C2C(=O)OC)[NH+]3C)F
Canonical_SMILES	COC(=O)[C@@H]1[C@H](C[C@@H]2[N@H+]([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/p+1/fC17H21FNO4/h19H/q+1
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/p+1/t12-,13+,14+,15+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;
Duplicates	CHEMBL102326_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102326_s0_p7.sdf