CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109548_s0_p7 (10262)

Formula C₂₂H₂₃FNO₂

MW 352.43

InChIKey GMDLSAWBJALPNC-PEUJWQODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.2427

PSA 38.58

MR 103.664

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.5586

PM7_Total_Energy_ev -4248.28052

PM7_Electronic_Energy_ev -32272.08355

PM7_Dipole_Debye 6.57073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.567

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 374.71

PM7_COSMO_Volue_cubic_ang 431.16

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 12.567

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -8.2345

PM7_Electronigativity_ev 8.2345

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 7.825388372763993

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

SMILES c1ccc2c(c1)C(=O)CC2C[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](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/p+1/fC22H23FNO2/h24H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.0327,6.7,0;.2466,5.7337,0;-1.0048,6.9374,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4463,5.0048,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.7008,6.2193,0;.7807,-2.281,0;-1.4212,5.2518,0;.0912,-4.1695,0;-2.7074,6.2525,0;1.1236,-1.3417,0;-3.0499,5.3054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-1.1275,3.3488,0;0,2.0104,0;-3.2682,7.0804,0;2.1086,-1.169,0;-.2517,-5.1089,0;.3134,7.0609,0;.7323,5.6152,0;-1.1433,7.4178,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-.3075,4.5245,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.314,4.8808,0;-3.4998,5.5236,0;-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;-2.6016,4.3267,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL109548_s0_p7;CHEMBL545727_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.sdf

Formula	C₂₂H₂₃FNO₂
MW	352.43
InChIKey	GMDLSAWBJALPNC-PEUJWQODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.2427
PSA	38.58
MR	103.664
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.5586
PM7_Total_Energy_ev	-4248.28052
PM7_Electronic_Energy_ev	-32272.08355
PM7_Dipole_Debye	6.57073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.567
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	374.71
PM7_COSMO_Volue_cubic_ang	431.16
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	12.567
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-8.2345
PM7_Electronigativity_ev	8.2345
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	7.825388372763993
OPENEYE_Name	(3~{S})-3-[[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]methyl]indan-1-one
SMILES	c1ccc2c(c1)C(=O)CC2C[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](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/p+1/fC22H23FNO2/h24H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.0327,6.7,0;.2466,5.7337,0;-1.0048,6.9374,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4463,5.0048,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-1.7008,6.2193,0;.7807,-2.281,0;-1.4212,5.2518,0;.0912,-4.1695,0;-2.7074,6.2525,0;1.1236,-1.3417,0;-3.0499,5.3054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.255,4.6871,0;;-1.1275,3.3488,0;0,2.0104,0;-3.2682,7.0804,0;2.1086,-1.169,0;-.2517,-5.1089,0;.3134,7.0609,0;.7323,5.6152,0;-1.1433,7.4178,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-.3075,4.5245,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-3.314,4.8808,0;-3.4998,5.5236,0;-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;-2.6016,4.3267,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL109548_s0_p7;CHEMBL545727_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109548_s0_p7.sdf