CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187084_p7 (2528970)

Formula C₂₃H₂₈NO₄S

MW 414.54

InChIKey JTLXKNNCPDFHIU-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 5

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 3.81

logP 5.0626

PSA 65.42

MR 118.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.29659

PM7_Total_Energy_ev -4739.69837

PM7_Electronic_Energy_ev -39728.42997

PM7_Dipole_Debye 16.14386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.671

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 427.79

PM7_COSMO_Volue_cubic_ang 497.51

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.671

PM7_Energy_Gap_ev 6.87

PM7_Global_Hardness_ev 3.435

PM7_Global_Softness_ev 0.29112081513828236

PM7_Chemical_Potential_ev -7.236

PM7_Electronigativity_ev 7.236

PM7_Back_Donation_Energy_ev -0.85875

PM7_Electrophilicity_ev 7.621498689956332

OPENEYE_Name (2~{Z})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-5,6-dimethoxy-3~{H}-benzothiophene 1,1-dioxide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)C=C3Cc4cc(c(cc4S3(=O)=O)OC)OC

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

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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/p+1/b20-12-

AuxInfo 1/1/N:21,22,1,2,3,4,5,16,17,18,19,14,15,6,7,23,20,9,8,13,10,11,12,24,25,26,27,28,29/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;;w13;s8s13;;;s16;s17;s14s16s17;;;s9;s18s19s23;;;s10s21;s11s22;s12s13d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;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;.6336,-5.5997,0;-1.256,-4.9098,0;.4649,-4.614,0;-1.7718,4.1135,0;-.1317,-6.2443,0;-1.0765,-5.8993,0;-.4811,-4.2686,0;.5235,-2.9855,0;1.1236,-1.3417,0;1.0858,-3.8211,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7234,-7.8722,0;-2.7816,-6.2034,0;-1.1275,3.3488,0;0,2.0104,0;-1.4424,-3.331,0;-.6175,-2.2773,0;.0424,-7.2291,0;-1.8413,-6.5436,0;-.4448,-3.2622,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;1.1032,-5.7714,0;-1.7256,-4.7383,0;1.6161,-1.2553,0;1.4691,-3.5001,0;1.4451,-4.1688,0;-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;-.4018,-8.255,0;-1.045,-7.4893,0;-1.1063,-8.1937,0;-2.6115,-5.7332,0;-2.9517,-6.6736,0;-3.2518,-6.0333,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5187084_p7;CHEMBL5200196_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.sdf

Formula	C₂₃H₂₈NO₄S
MW	414.54
InChIKey	JTLXKNNCPDFHIU-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	5
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	3.81
logP	5.0626
PSA	65.42
MR	118.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.29659
PM7_Total_Energy_ev	-4739.69837
PM7_Electronic_Energy_ev	-39728.42997
PM7_Dipole_Debye	16.14386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.671
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	427.79
PM7_COSMO_Volue_cubic_ang	497.51
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.671
PM7_Energy_Gap_ev	6.87
PM7_Global_Hardness_ev	3.435
PM7_Global_Softness_ev	0.29112081513828236
PM7_Chemical_Potential_ev	-7.236
PM7_Electronigativity_ev	7.236
PM7_Back_Donation_Energy_ev	-0.85875
PM7_Electrophilicity_ev	7.621498689956332
OPENEYE_Name	(2~{Z})-2-[(1-benzylpiperidin-1-ium-4-yl)methylene]-5,6-dimethoxy-3~{H}-benzothiophene 1,1-dioxide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)C=C3Cc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C/C(=C/[C@@H]1CC[N@H+](CC1)Cc1ccccc1)/S2(=O)=O
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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/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/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/p+1/b20-12-
AuxInfo	1/1/N:21,22,1,2,3,4,5,16,17,18,19,14,15,6,7,23,20,9,8,13,10,11,12,24,25,26,27,28,29/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;;w13;s8s13;;;s16;s17;s14s16s17;;;s9;s18s19s23;;;s10s21;s11s22;s12s13d25d26;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;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;.6336,-5.5997,0;-1.256,-4.9098,0;.4649,-4.614,0;-1.7718,4.1135,0;-.1317,-6.2443,0;-1.0765,-5.8993,0;-.4811,-4.2686,0;.5235,-2.9855,0;1.1236,-1.3417,0;1.0858,-3.8211,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.7234,-7.8722,0;-2.7816,-6.2034,0;-1.1275,3.3488,0;0,2.0104,0;-1.4424,-3.331,0;-.6175,-2.2773,0;.0424,-7.2291,0;-1.8413,-6.5436,0;-.4448,-3.2622,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;1.1032,-5.7714,0;-1.7256,-4.7383,0;1.6161,-1.2553,0;1.4691,-3.5001,0;1.4451,-4.1688,0;-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;-.4018,-8.255,0;-1.045,-7.4893,0;-1.1063,-8.1937,0;-2.6115,-5.7332,0;-2.9517,-6.6736,0;-3.2518,-6.0333,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5187084_p7;CHEMBL5200196_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187084_p7.sdf