CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190328_p7 (2532533)

Formula C₂₃H₂₈NO₄S

MW 414.54

InChIKey YCYDIVINFPVQLT-VXZYFGOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 4.05

logP 5.3672

PSA 65.42

MR 119.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.09411

PM7_Total_Energy_ev -4739.61389

PM7_Electronic_Energy_ev -39939.18152

PM7_Dipole_Debye 14.5373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 425.31

PM7_COSMO_Volue_cubic_ang 496.41

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 7.072

PM7_Global_Hardness_ev 3.536

PM7_Global_Softness_ev 0.2828054298642534

PM7_Chemical_Potential_ev -7.27

PM7_Electronigativity_ev 7.27

PM7_Back_Donation_Energy_ev -0.884

PM7_Electrophilicity_ev 7.473543552036199

OPENEYE_Name 2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-benzothiophene 1,1-dioxide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CC3=Cc4cc(c(cc4S3(=O)=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C=C(S2(=O)=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C23H27NO4S/c1-27-21-14-19-13-20(29(25,26)23(19)15-22(21)28-2)12-17-8-10-24(11-9-17)16-18-6-4-3-5-7-18/h3-7,13-15,17H,8-12,16H2,1-2H3/p+1/fC23H28NO4S/h24H/q+1

InChI_3D 1S/C23H27NO4S/c1-27-21-14-19-13-20(29(25,26)23(19)15-22(21)28-2)12-17-8-10-24(11-9-17)16-18-6-4-3-5-7-18/h3-7,13-15,17H,8-12,16H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,15,16,17,18,23,13,6,7,22,19,9,8,14,10,11,12,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:29.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;s8;d13;;;s15;s16;s15s16;;;s9;s14s19;s17s18s22;;;s10s20;s11s21;s12s14d25d26;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.5662,-3.895,0;3.0239,-5.1865,0;3.6282,-3.5483,0;-1.7718,4.1135,0;4.7418,-4.8801,0;3.9706,-5.5258,0;2.8561,-4.1948,0;3.2519,-2.6141,0;2.2472,-2.6833,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.4474,-4.5786,0;5.0865,-6.8505,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.5634,-4.5585,0;1.0633,-3.3173,0;5.6816,-5.2217,0;4.1462,-6.5103,0;2.0027,-3.6602,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.9497,-3.5742,0;2.6405,-5.5075,0;3.5174,-2.1904,0;-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;6.1258,-4.1957,0;6.7689,-4.9615,0;6.8303,-4.2571,0;5.2566,-6.3803,0;4.9164,-7.3207,0;5.5567,-7.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL5190328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.sdf

Formula	C₂₃H₂₈NO₄S
MW	414.54
InChIKey	YCYDIVINFPVQLT-VXZYFGOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	4.05
logP	5.3672
PSA	65.42
MR	119.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.09411
PM7_Total_Energy_ev	-4739.61389
PM7_Electronic_Energy_ev	-39939.18152
PM7_Dipole_Debye	14.5373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	425.31
PM7_COSMO_Volue_cubic_ang	496.41
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	7.072
PM7_Global_Hardness_ev	3.536
PM7_Global_Softness_ev	0.2828054298642534
PM7_Chemical_Potential_ev	-7.27
PM7_Electronigativity_ev	7.27
PM7_Back_Donation_Energy_ev	-0.884
PM7_Electrophilicity_ev	7.473543552036199
OPENEYE_Name	2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-benzothiophene 1,1-dioxide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CC3=Cc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C=C(S2(=O)=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C23H27NO4S/c1-27-21-14-19-13-20(29(25,26)23(19)15-22(21)28-2)12-17-8-10-24(11-9-17)16-18-6-4-3-5-7-18/h3-7,13-15,17H,8-12,16H2,1-2H3/p+1/fC23H28NO4S/h24H/q+1
InChI_3D	1S/C23H27NO4S/c1-27-21-14-19-13-20(29(25,26)23(19)15-22(21)28-2)12-17-8-10-24(11-9-17)16-18-6-4-3-5-7-18/h3-7,13-15,17H,8-12,16H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,15,16,17,18,23,13,6,7,22,19,9,8,14,10,11,12,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)/F:m/E:m/CRV:29.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;s8;d13;;;s15;s16;s15s16;;;s9;s14s19;s17s18s22;;;s10s20;s11s21;s12s14d25d26;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.5662,-3.895,0;3.0239,-5.1865,0;3.6282,-3.5483,0;-1.7718,4.1135,0;4.7418,-4.8801,0;3.9706,-5.5258,0;2.8561,-4.1948,0;3.2519,-2.6141,0;2.2472,-2.6833,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;6.4474,-4.5786,0;5.0865,-6.8505,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.5634,-4.5585,0;1.0633,-3.3173,0;5.6816,-5.2217,0;4.1462,-6.5103,0;2.0027,-3.6602,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;4.9497,-3.5742,0;2.6405,-5.5075,0;3.5174,-2.1904,0;-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;6.1258,-4.1957,0;6.7689,-4.9615,0;6.8303,-4.2571,0;5.2566,-6.3803,0;4.9164,-7.3207,0;5.5567,-7.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL5190328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190328_p7.sdf