CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111393_s0_p0 (12407)

Formula C₂₁H₂₂FNO₂S

MW 371.47

InChIKey KOJOODSKKCAJQB-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 3.38

logP 4.1651

PSA 65.62

MR 105.385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.87464

PM7_Total_Energy_ev -4295.08481

PM7_Electronic_Energy_ev -33071.7016

PM7_Dipole_Debye 4.92201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 372.35

PM7_COSMO_Volue_cubic_ang 439.2

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.996583312421581

OPENEYE_Name (6~{S})-6-[[4-(4-fluorobenzoyl)-1-piperidyl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one

SMILES c1cc(ccc1C(=O)C2CCN(CC2)CC3Cc4c(ccs4)C(=O)C3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C[C@H]1CC(=O)c2c(C1)scc2

InChI 1/C21H22FNO2S/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14/h1-4,7,10,14,16H,5-6,8-9,11-13H2

InChI_3D 1S/C21H22FNO2S/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14/h1-4,7,10,14,16H,5-6,8-9,11-13H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,4,15,16,5,17,18,6,14,13,21,20,8,19,9,7,11,10,12,25,22,23,24,26/E:(1,2)(3,4)(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s11;;;s15;s16;s12s15s16;s13s14;s20;s17s18s21;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.7708,7.1809,0;1.0726,7.9067,0;1.2962,6.2926,0;.7807,-2.281,0;.0912,-4.1695,0;.3048,6.4694,0;1.6326,5.3509,0;1.1236,-1.3417,0;-.3477,5.7041,0;.9902,4.5838,0;-.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;2.617,5.1748,0;2.1086,-1.169,0;-.2517,-5.1089,0;.1667,7.467,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.2661,7.2495,0;1.1604,8.399,0;-.7807,5.4541,0;-.6676,6.0884,0;1.4232,4.3338,0;.8187,4.1141,0;-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;-.321,-.3833,0;-.4922,4.6726,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL111393_s0_p0;CHEMBL544319_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.sdf

Formula	C₂₁H₂₂FNO₂S
MW	371.47
InChIKey	KOJOODSKKCAJQB-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	3.38
logP	4.1651
PSA	65.62
MR	105.385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.87464
PM7_Total_Energy_ev	-4295.08481
PM7_Electronic_Energy_ev	-33071.7016
PM7_Dipole_Debye	4.92201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	372.35
PM7_COSMO_Volue_cubic_ang	439.2
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.996583312421581
OPENEYE_Name	(6~{S})-6-[[4-(4-fluorobenzoyl)-1-piperidyl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)CC3Cc4c(ccs4)C(=O)C3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)C[C@H]1CC(=O)c2c(C1)scc2
InChI	1/C21H22FNO2S/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14/h1-4,7,10,14,16H,5-6,8-9,11-13H2
InChI_3D	1S/C21H22FNO2S/c22-17-3-1-15(2-4-17)21(25)16-5-8-23(9-6-16)13-14-11-19(24)18-7-10-26-20(18)12-14/h1-4,7,10,14,16H,5-6,8-9,11-13H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,4,15,16,5,17,18,6,14,13,21,20,8,19,9,7,11,10,12,25,22,23,24,26/E:(1,2)(3,4)(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s11;;;s15;s16;s12s15s16;s13s14;s20;s17s18s21;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;1.7708,7.1809,0;1.0726,7.9067,0;1.2962,6.2926,0;.7807,-2.281,0;.0912,-4.1695,0;.3048,6.4694,0;1.6326,5.3509,0;1.1236,-1.3417,0;-.3477,5.7041,0;.9902,4.5838,0;-.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;2.617,5.1748,0;2.1086,-1.169,0;-.2517,-5.1089,0;.1667,7.467,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.2661,7.2495,0;1.1604,8.399,0;-.7807,5.4541,0;-.6676,6.0884,0;1.4232,4.3338,0;.8187,4.1141,0;-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;-.321,-.3833,0;-.4922,4.6726,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL111393_s0_p0;CHEMBL544319_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p0.sdf