CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111393_s0_p7 (12408)

Formula C₂₁H₂₃FNO₂S

MW 372.48

InChIKey KOJOODSKKCAJQB-QDOAHYSWNA-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 3.38

logP 4.3793

PSA 66.82

MR 106.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.69093

PM7_Total_Energy_ev -4302.43064

PM7_Electronic_Energy_ev -33640.31014

PM7_Dipole_Debye 4.48022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.051

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 372.23

PM7_COSMO_Volue_cubic_ang 442.12

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 12.051

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -7.8655

PM7_Electronigativity_ev 7.8655

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 7.3905256540437225

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

SMILES c1cc(ccc1C(=O)C2CC[NH+](CC2)CC3Cc4c(ccs4)C(=O)C3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H23FNO2S/h23H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-2.4602,7.6792,0;-3.4619,7.7845,0;-2.2509,6.694,0;.7807,-2.281,0;.0912,-4.1695,0;-3.123,6.1905,0;-1.3869,6.1906,0;1.1236,-1.3417,0;-3.129,5.1848,0;-1.384,5.19,0;-.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;-.5206,6.6902,0;2.1086,-1.169,0;-.2517,-5.1089,0;-3.8713,6.8645,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-2.1257,8.0507,0;-3.7119,8.2175,0;-3.2991,4.7147,0;-3.6212,5.2726,0;-.8917,5.2778,0;-1.2125,4.7203,0;-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;-2.5749,4.3028,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL111393_s0_p7;CHEMBL544319_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.sdf

Formula	C₂₁H₂₃FNO₂S
MW	372.48
InChIKey	KOJOODSKKCAJQB-QDOAHYSWNA-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	3.38
logP	4.3793
PSA	66.82
MR	106.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.69093
PM7_Total_Energy_ev	-4302.43064
PM7_Electronic_Energy_ev	-33640.31014
PM7_Dipole_Debye	4.48022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.051
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	372.23
PM7_COSMO_Volue_cubic_ang	442.12
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	12.051
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-7.8655
PM7_Electronigativity_ev	7.8655
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	7.3905256540437225
OPENEYE_Name	(6~{S})-6-[[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)C2CC[NH+](CC2)CC3Cc4c(ccs4)C(=O)C3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H23FNO2S/h23H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;-2.4602,7.6792,0;-3.4619,7.7845,0;-2.2509,6.694,0;.7807,-2.281,0;.0912,-4.1695,0;-3.123,6.1905,0;-1.3869,6.1906,0;1.1236,-1.3417,0;-3.129,5.1848,0;-1.384,5.19,0;-.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;-.5206,6.6902,0;2.1086,-1.169,0;-.2517,-5.1089,0;-3.8713,6.8645,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-2.1257,8.0507,0;-3.7119,8.2175,0;-3.2991,4.7147,0;-3.6212,5.2726,0;-.8917,5.2778,0;-1.2125,4.7203,0;-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;-2.5749,4.3028,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL111393_s0_p7;CHEMBL544319_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111393_s0_p7.sdf