CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109548_s0_p0 (10261)

Formula C₂₂H₂₂FNO₂

MW 351.42

InChIKey GMDLSAWBJALPNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.41

logP 4.0285

PSA 37.38

MR 102.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.88486

PM7_Total_Energy_ev -4241.09947

PM7_Electronic_Energy_ev -31870.80555

PM7_Dipole_Debye 6.28666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 370.04

PM7_COSMO_Volue_cubic_ang 428.66

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.031650416207614

OPENEYE_Name (3~{S})-3-[[4-(4-fluorobenzoyl)-1-piperidyl]methyl]indan-1-one

SMILES c1ccc2c(c1)C(=O)CC2CN3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C[C@H]1CC(=O)c2c1cccc2

InChI 1/C22H22FNO2/c23-18-7-5-15(6-8-18)22(26)16-9-11-24(12-10-16)14-17-13-21(25)20-4-2-1-3-19(17)20/h1-8,16-17H,9-14H2

InChI_3D 1S/C22H22FNO2/c23-18-7-5-15(6-8-18)22(26)16-9-11-24(12-10-16)14-17-13-21(25)20-4-2-1-3-19(17)20/h1-8,16-17H,9-14H2/t17-/m1/s1

AuxInfo 1/0/N:2,1,6,3,4,5,7,8,16,17,18,19,15,22,10,21,20,12,11,9,13,14,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s13;;;s16;s17;s11s15;s14s16s17;s20;s18s19s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:2.9965,4.868,0;2.5875,3.9491,0;2.406,5.6758,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.5879,3.838,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.411,5.5751,0;.7807,-2.281,0;1.0015,4.655,0;.0912,-4.1695,0;.6626,6.249,0;1.1236,-1.3417,0;-.2096,5.7453,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;0,3.0104,0;0,2.0104,0;.7671,7.2435,0;2.1086,-1.169,0;-.2517,-5.1089,0;3.4937,4.921,0;2.8826,3.5454,0;2.6096,6.1325,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.3846,3.3813,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.6851,5.5908,0;-.413,6.2021,0;-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;-.4973,4.7081,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL109548_s0_p0;CHEMBL545727_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.sdf

Formula	C₂₂H₂₂FNO₂
MW	351.42
InChIKey	GMDLSAWBJALPNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.41
logP	4.0285
PSA	37.38
MR	102.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.88486
PM7_Total_Energy_ev	-4241.09947
PM7_Electronic_Energy_ev	-31870.80555
PM7_Dipole_Debye	6.28666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	370.04
PM7_COSMO_Volue_cubic_ang	428.66
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.031650416207614
OPENEYE_Name	(3~{S})-3-[[4-(4-fluorobenzoyl)-1-piperidyl]methyl]indan-1-one
SMILES	c1ccc2c(c1)C(=O)CC2CN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C[C@H]1CC(=O)c2c1cccc2
InChI	1/C22H22FNO2/c23-18-7-5-15(6-8-18)22(26)16-9-11-24(12-10-16)14-17-13-21(25)20-4-2-1-3-19(17)20/h1-8,16-17H,9-14H2
InChI_3D	1S/C22H22FNO2/c23-18-7-5-15(6-8-18)22(26)16-9-11-24(12-10-16)14-17-13-21(25)20-4-2-1-3-19(17)20/h1-8,16-17H,9-14H2/t17-/m1/s1
AuxInfo	1/0/N:2,1,6,3,4,5,7,8,16,17,18,19,15,22,10,21,20,12,11,9,13,14,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s13;;;s16;s17;s11s15;s14s16s17;s20;s18s19s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:2.9965,4.868,0;2.5875,3.9491,0;2.406,5.6758,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.5879,3.838,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.411,5.5751,0;.7807,-2.281,0;1.0015,4.655,0;.0912,-4.1695,0;.6626,6.249,0;1.1236,-1.3417,0;-.2096,5.7453,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;0,3.0104,0;0,2.0104,0;.7671,7.2435,0;2.1086,-1.169,0;-.2517,-5.1089,0;3.4937,4.921,0;2.8826,3.5454,0;2.6096,6.1325,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.3846,3.3813,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.6851,5.5908,0;-.413,6.2021,0;-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;-.4973,4.7081,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL109548_s0_p0;CHEMBL545727_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p0.sdf