CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111627_s0_p0_t0 (12681)

Formula C₂₂H₂₄FNO₂

MW 353.44

InChIKey ORQWPBKZZWESRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.7498

PSA 37.38

MR 103.614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.78653

PM7_Total_Energy_ev -4267.071

PM7_Electronic_Energy_ev -32416.09396

PM7_Dipole_Debye 2.53591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 379.6

PM7_COSMO_Volue_cubic_ang 435.17

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.876647205588822

OPENEYE_Name (2~{R},6~{a}~{R})-2-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-3,6~{a}-dihydro-2~{H}-pentalen-1-one

SMILES c1cc(ccc1C(=O)C2CCN(CC2)CCC3C(=O)C4C=CC=C4C3)F

Canonical_SMILES O=C1[C@@H](CCN2CC[C@H](CC2)C(=O)c2ccc(cc2)F)CC2=CC=C[C@@H]12

InChI 1/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16,18,20H,8-14H2

InChI_3D 1S/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16,18,20H,8-14H2/t18-,20+/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,14,15,21,16,17,22,13,5,20,10,19,6,18,12,11,26,23,25,24/E:(4,5)(6,7)(8,9)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;;s5;s10;;;s14;s15;s9s10s11;s11s13;s12s14s15;s19;s21;s16s17s22;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;.0912,-4.1695,0;-2.0599,8.0556,0;-1.0647,8.1551,0;-2.2726,7.0786,0;-.6626,7.2395,0;-1.0001,5.6553,0;1.1236,-1.3417,0;.209,6.7442,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4091,6.5741,0;0,5.7604,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.5001,4.7893,0;2.1086,-1.169,0;-.2517,-5.1089,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-2.3926,8.4289,0;-.8125,8.5868,0;-2.7304,6.8775,0;.4103,7.2019,0;.6849,6.5908,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.7816,6.2405,0;.4973,5.7082,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL111627_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.sdf

Formula	C₂₂H₂₄FNO₂
MW	353.44
InChIKey	ORQWPBKZZWESRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.7498
PSA	37.38
MR	103.614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.78653
PM7_Total_Energy_ev	-4267.071
PM7_Electronic_Energy_ev	-32416.09396
PM7_Dipole_Debye	2.53591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	379.6
PM7_COSMO_Volue_cubic_ang	435.17
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.876647205588822
OPENEYE_Name	(2~{R},6~{a}~{R})-2-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-3,6~{a}-dihydro-2~{H}-pentalen-1-one
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)CCC3C(=O)C4C=CC=C4C3)F
Canonical_SMILES	O=C1[C@@H](CCN2CC[C@H](CC2)C(=O)c2ccc(cc2)F)CC2=CC=C[C@@H]12
InChI	1/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16,18,20H,8-14H2
InChI_3D	1S/C22H24FNO2/c23-19-6-4-15(5-7-19)21(25)16-8-11-24(12-9-16)13-10-18-14-17-2-1-3-20(17)22(18)26/h1-7,16,18,20H,8-14H2/t18-,20+/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,14,15,21,16,17,22,13,5,20,10,19,6,18,12,11,26,23,25,24/E:(4,5)(6,7)(8,9)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;;s5;s10;;;s14;s15;s9s10s11;s11s13;s12s14s15;s19;s21;s16s17s22;d11;d12;s6;s1;s2;s3;s4;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;.0912,-4.1695,0;-2.0599,8.0556,0;-1.0647,8.1551,0;-2.2726,7.0786,0;-.6626,7.2395,0;-1.0001,5.6553,0;1.1236,-1.3417,0;.209,6.7442,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4091,6.5741,0;0,5.7604,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.5001,4.7893,0;2.1086,-1.169,0;-.2517,-5.1089,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-2.3926,8.4289,0;-.8125,8.5868,0;-2.7304,6.8775,0;.4103,7.2019,0;.6849,6.5908,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.7816,6.2405,0;.4973,5.7082,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL111627_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111627_s0_p0_t0.sdf