CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190674_s0_p7 (2532919)

Formula C₂₃H₂₉FNO₄S

MW 434.55

InChIKey VNGITPPJBKHBQI-JPOFYWEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.0765

PSA 65.42

MR 119.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.794

PM7_Total_Energy_ev -5219.22989

PM7_Electronic_Energy_ev -42764.00426

PM7_Dipole_Debye 16.83311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 441

PM7_COSMO_Volue_cubic_ang 512.09

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 6.475

PM7_Global_Hardness_ev 3.2375

PM7_Global_Softness_ev 0.3088803088803089

PM7_Chemical_Potential_ev -7.3835

PM7_Electronigativity_ev 7.3835

PM7_Back_Donation_Energy_ev -0.809375

PM7_Electrophilicity_ev 8.419470617760618

OPENEYE_Name (2~{R})-2-[[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydrobenzothiophene 1,1-dioxide

SMILES c1cc(cc(c1)F)C[NH+]2CCC(CC2)CC3Cc4cc(c(cc4S3(=O)=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@H](S2(=O)=O)C[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)F

InChI 1/C23H28FNO4S/c1-28-21-13-18-12-20(30(26,27)23(18)14-22(21)29-2)11-16-6-8-25(9-7-16)15-17-4-3-5-19(24)10-17/h3-5,10,13-14,16,20H,6-9,11-12,15H2,1-2H3/p+1/fC23H29FNO4S/h25H/q+1

InChI_3D 1S/C23H28FNO4S/c1-28-21-13-18-12-20(30(26,27)23(18)14-22(21)29-2)11-16-6-8-25(9-7-16)15-17-4-3-5-19(24)10-17/h3-5,10,13-14,16,20H,6-9,11-12,15H2,1-2H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,14,15,16,17,5,23,13,4,6,22,18,8,7,11,19,9,10,12,29,24,25,26,27,28,30/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;s6d9;d3s5;d6s7;s7;;;s14;s15;s14s15;s13;;;s8;s18s19;s16s17s22;;;s9s20;s10s21;s11;s12s19d25d26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;4.7813,-2.032,0;-1.4312,5.0593,0;4.4993,-4.0237,0;3.8522,-2.402,0;-1.7718,4.1135,0;5.5709,-2.6465,0;5.43,-3.6424,0;-2.0754,5.8309,0;3.7111,-3.3991,0;2.9475,-1.9596,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2472,-2.6833,0;6.6367,-1.2812,0;7.7375,-4.3407,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.9938,-4.5344,0;1.7916,-3.9466,0;6.4979,-2.2715,0;6.8111,-4.7171,0;-1.7366,6.7717,0;2.7191,-3.5729,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;4.8516,-1.537,0;-.9389,5.1463,0;4.4292,-4.5188,0;2.5538,-1.6513,0;3.2129,-1.5358,0;-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;1.8324,-2.9625,0;6.1415,-1.2118,0;7.1318,-1.3506,0;6.706,-.786,0;7.5493,-3.8775,0;7.9257,-4.8039,0;8.2007,-4.1525,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL5190674_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.sdf

Formula	C₂₃H₂₉FNO₄S
MW	434.55
InChIKey	VNGITPPJBKHBQI-JPOFYWEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.0765
PSA	65.42
MR	119.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.794
PM7_Total_Energy_ev	-5219.22989
PM7_Electronic_Energy_ev	-42764.00426
PM7_Dipole_Debye	16.83311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	441
PM7_COSMO_Volue_cubic_ang	512.09
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	6.475
PM7_Global_Hardness_ev	3.2375
PM7_Global_Softness_ev	0.3088803088803089
PM7_Chemical_Potential_ev	-7.3835
PM7_Electronigativity_ev	7.3835
PM7_Back_Donation_Energy_ev	-0.809375
PM7_Electrophilicity_ev	8.419470617760618
OPENEYE_Name	(2~{R})-2-[[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydrobenzothiophene 1,1-dioxide
SMILES	c1cc(cc(c1)F)C[NH+]2CCC(CC2)CC3Cc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@H](S2(=O)=O)C[C@@H]1CC[N@H+](CC1)Cc1cccc(c1)F
InChI	1/C23H28FNO4S/c1-28-21-13-18-12-20(30(26,27)23(18)14-22(21)29-2)11-16-6-8-25(9-7-16)15-17-4-3-5-19(24)10-17/h3-5,10,13-14,16,20H,6-9,11-12,15H2,1-2H3/p+1/fC23H29FNO4S/h25H/q+1
InChI_3D	1S/C23H28FNO4S/c1-28-21-13-18-12-20(30(26,27)23(18)14-22(21)29-2)11-16-6-8-25(9-7-16)15-17-4-3-5-19(24)10-17/h3-5,10,13-14,16,20H,6-9,11-12,15H2,1-2H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,14,15,16,17,5,23,13,4,6,22,18,8,7,11,19,9,10,12,29,24,25,26,27,28,30/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2d5;s4;s6d9;d3s5;d6s7;s7;;;s14;s15;s14s15;s13;;;s8;s18s19;s16s17s22;;;s9s20;s10s21;s11;s12s19d25d26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-3.4042,4.7014,0;-2.7566,3.9394,0;-3.0636,5.6471,0;4.7813,-2.032,0;-1.4312,5.0593,0;4.4993,-4.0237,0;3.8522,-2.402,0;-1.7718,4.1135,0;5.5709,-2.6465,0;5.43,-3.6424,0;-2.0754,5.8309,0;3.7111,-3.3991,0;2.9475,-1.9596,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2472,-2.6833,0;6.6367,-1.2812,0;7.7375,-4.3407,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.9938,-4.5344,0;1.7916,-3.9466,0;6.4979,-2.2715,0;6.8111,-4.7171,0;-1.7366,6.7717,0;2.7191,-3.5729,0;-3.8962,4.6121,0;-2.926,3.469,0;-3.3875,6.0281,0;4.8516,-1.537,0;-.9389,5.1463,0;4.4292,-4.5188,0;2.5538,-1.6513,0;3.2129,-1.5358,0;-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;1.8324,-2.9625,0;6.1415,-1.2118,0;7.1318,-1.3506,0;6.706,-.786,0;7.5493,-3.8775,0;7.9257,-4.8039,0;8.2007,-4.1525,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL5190674_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190674_s0_p7.sdf