CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31630_m1 (9621)

Formula C₂₄H₂₉FNO₃

MW 398.5

InChIKey OATDVDIMNNZTEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.534

PSA 46.53

MR 114.793

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.87004

PM7_Total_Energy_ev -4869.95712

PM7_Electronic_Energy_ev -44204.24985

PM7_Dipole_Debye 15.25517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.868

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 379.44

PM7_COSMO_Volue_cubic_ang 496.32

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 11.868

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.8975

PM7_Electronigativity_ev 7.8975

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 7.854238288628636

OPENEYE_Name [(1~{S},5~{R})-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]4(C)CCF)O

Canonical_SMILES FCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O

InChI 1/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1

InChI_3D 1S/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1/t20-,21+,22+,26+

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,14,15,23,22,16,17,11,12,18,19,20,13,24,29,25,26,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)(18,19)(20,21)/CRV:26+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s14s16;s15s17;s16s17;;;s22;s11s12s13;s18s19s21s22;d13;s24;s13s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:2.014,-3.2513,0;3.1961,4.176,0;1.2355,-2.6237,0;2.9489,-2.8964,0;3.9746,3.5483,0;2.2612,3.821,0;1.3935,-1.631,0;3.1069,-1.9037,0;3.8166,2.5556,0;2.1032,2.8283,0;2.33,-1.2659,0;2.8801,2.1906,0;1.6175,.6195,0;-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;-2.8595,4.2911,0;-3.7462,4.7535,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.5926,.3051,0;.9876,-.1572,0;-4.6329,5.2158,0;1.9354,-3.7451,0;3.2747,4.6698,0;.7688,-2.8032,0;3.3368,-3.2119,0;4.4413,3.7278,0;1.8733,4.1365,0;1.0042,-1.3172,0;3.5744,-1.7262,0;4.2059,2.2418,0;1.6357,2.6509,0;-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;-.8993,.493,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.9774,4.3101,0;-3.515,5.1968,0;3.9076,.6935,0;

Duplicates ChEBI31630_m1;ChEBI146214

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.sdf

Formula	C₂₄H₂₉FNO₃
MW	398.5
InChIKey	OATDVDIMNNZTEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.534
PSA	46.53
MR	114.793
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.87004
PM7_Total_Energy_ev	-4869.95712
PM7_Electronic_Energy_ev	-44204.24985
PM7_Dipole_Debye	15.25517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.868
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	379.44
PM7_COSMO_Volue_cubic_ang	496.32
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	11.868
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.8975
PM7_Electronigativity_ev	7.8975
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	7.854238288628636
OPENEYE_Name	[(1~{S},5~{R})-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]4(C)CCF)O
Canonical_SMILES	FCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1
InChI_3D	1S/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1/t20-,21+,22+,26+
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,14,15,23,22,16,17,11,12,18,19,20,13,24,29,25,26,27,28/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)(18,19)(20,21)/CRV:26+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;;s14s16;s15s17;s16s17;;;s22;s11s12s13;s18s19s21s22;d13;s24;s13s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:2.014,-3.2513,0;3.1961,4.176,0;1.2355,-2.6237,0;2.9489,-2.8964,0;3.9746,3.5483,0;2.2612,3.821,0;1.3935,-1.631,0;3.1069,-1.9037,0;3.8166,2.5556,0;2.1032,2.8283,0;2.33,-1.2659,0;2.8801,2.1906,0;1.6175,.6195,0;-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;-2.8595,4.2911,0;-3.7462,4.7535,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;3.5926,.3051,0;.9876,-.1572,0;-4.6329,5.2158,0;1.9354,-3.7451,0;3.2747,4.6698,0;.7688,-2.8032,0;3.3368,-3.2119,0;4.4413,3.7278,0;1.8733,4.1365,0;1.0042,-1.3172,0;3.5744,-1.7262,0;4.2059,2.2418,0;1.6357,2.6509,0;-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;-.8993,.493,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.9774,4.3101,0;-3.515,5.1968,0;3.9076,.6935,0;
Duplicates	ChEBI31630_m1;ChEBI146214
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31630_m1.sdf