CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197334_p0 (2540202)

Formula C₂₄H₂₉NO₄S

MW 427.56

InChIKey MYMDFTQHFOQKQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 5.2385

PSA 64.22

MR 122.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.95434

PM7_Total_Energy_ev -4882.12591

PM7_Electronic_Energy_ev -41800.70382

PM7_Dipole_Debye 2.58943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 441.46

PM7_COSMO_Volue_cubic_ang 512.09

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.377481364112106

OPENEYE_Name (2~{E})-2-[(1-benzyl-4-piperidyl)methylene]-6,7-dimethoxy-3,4-dihydrothiochromene 1,1-dioxide

SMILES c1ccc(cc1)CN2CCC(CC2)C=C3CCc4cc(c(cc4S3(=O)=O)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CC/C(=CC1CCN(CC1)Cc1ccccc1)/S2(=O)=O

InChI 1/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3

InChI_3D 1S/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/b21-14+

AuxInfo 1/0/N:22,23,1,2,3,4,5,15,16,17,18,19,20,14,6,7,24,21,9,8,13,10,11,12,25,26,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(26,27)/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13s15;;;s17;s18;s14s17s18;;;s9;s19s20s24;;;s10s22;s11s23;s12s13d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.254,-5.1081,0;1.7282,-4.7653,0;.0875,-4.1681,0;0,4.0104,0;.3845,-5.8785,0;1.3755,-5.7072,0;1.0794,-3.9952,0;.7807,-2.281,0;1.1236,-1.3417,0;-.5549,-3.3998,0;-.2114,-2.4539,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9476,-6.9856,0;1.6655,-7.4148,0;0,3.0104,0;0,2.0104,0;2.2931,-3.558,0;2.0739,-2.2894,0;.038,-6.8166,0;2.0134,-6.4773,0;1.4293,-3.054,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.7466,-5.1935,0;2.2209,-4.6803,0;1.6161,-1.2553,0;-.9878,-3.1497,0;-.8766,-3.7825,0;-.2109,-1.9539,0;-.7038,-2.367,0;-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;-1.0321,-6.4928,0;-.8632,-7.4784,0;-1.4405,-7.0701,0;1.1967,-7.2408,0;2.1342,-7.5887,0;1.4915,-7.8835,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5197334_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.sdf

Formula	C₂₄H₂₉NO₄S
MW	427.56
InChIKey	MYMDFTQHFOQKQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	5.2385
PSA	64.22
MR	122.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.95434
PM7_Total_Energy_ev	-4882.12591
PM7_Electronic_Energy_ev	-41800.70382
PM7_Dipole_Debye	2.58943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	441.46
PM7_COSMO_Volue_cubic_ang	512.09
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.377481364112106
OPENEYE_Name	(2~{E})-2-[(1-benzyl-4-piperidyl)methylene]-6,7-dimethoxy-3,4-dihydrothiochromene 1,1-dioxide
SMILES	c1ccc(cc1)CN2CCC(CC2)C=C3CCc4cc(c(cc4S3(=O)=O)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CC/C(=CC1CCN(CC1)Cc1ccccc1)/S2(=O)=O
InChI	1/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3
InChI_3D	1S/C24H29NO4S/c1-28-22-15-20-8-9-21(30(26,27)24(20)16-23(22)29-2)14-18-10-12-25(13-11-18)17-19-6-4-3-5-7-19/h3-7,14-16,18H,8-13,17H2,1-2H3/b21-14+
AuxInfo	1/0/N:22,23,1,2,3,4,5,15,16,17,18,19,20,14,6,7,24,21,9,8,13,10,11,12,25,26,27,28,29,30/E:(4,5)(6,7)(10,11)(12,13)(26,27)/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;s7d10;d7s8;;w13;s8;s13s15;;;s17;s18;s14s17s18;;;s9;s19s20s24;;;s10s22;s11s23;s12s13d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.254,-5.1081,0;1.7282,-4.7653,0;.0875,-4.1681,0;0,4.0104,0;.3845,-5.8785,0;1.3755,-5.7072,0;1.0794,-3.9952,0;.7807,-2.281,0;1.1236,-1.3417,0;-.5549,-3.3998,0;-.2114,-2.4539,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9476,-6.9856,0;1.6655,-7.4148,0;0,3.0104,0;0,2.0104,0;2.2931,-3.558,0;2.0739,-2.2894,0;.038,-6.8166,0;2.0134,-6.4773,0;1.4293,-3.054,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.7466,-5.1935,0;2.2209,-4.6803,0;1.6161,-1.2553,0;-.9878,-3.1497,0;-.8766,-3.7825,0;-.2109,-1.9539,0;-.7038,-2.367,0;-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;-1.0321,-6.4928,0;-.8632,-7.4784,0;-1.4405,-7.0701,0;1.1967,-7.2408,0;2.1342,-7.5887,0;1.4915,-7.8835,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5197334_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197334_p0.sdf