CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109278 (9960)

Formula C₂₅H₃₃NO₇S

MW 491.6

InChIKey WUVVOAPMLQTLBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.5914

PSA 99.75

MR 133.58

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.37675

PM7_Total_Energy_ev -5944.96472

PM7_Electronic_Energy_ev -56960.1992

PM7_Dipole_Debye 7.31922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 449.92

PM7_COSMO_Volue_cubic_ang 593.85

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.2643093599449413

OPENEYE_Name 3-(3,4,5-trimethoxyphenyl)propyl (1~{R},2~{S})-1-benzylsulfonylpiperidine-2-carboxylate

SMILES c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCCc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(c1OC)OC

InChI 1/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3

InChI_3D 1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,3,14,15,24,4,5,22,16,17,25,6,7,23,8,9,18,10,11,12,13,26,27,28,29,30,31,32,33,34/E:(1,2)(5,6)(10,11)(16,17)(22,23)(28,29)(30,31)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;s14;s14;s15;s13s16;;;;s9;s8;s22;s24;s17s18;d13;;;s10s19;s11s20;s12s21;s13s25;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,7.7708,0;.8675,7.2733,0;-.8675,7.2733,0;.8675,6.2681,0;-.8675,6.2681,0;4.7139,1.9299,0;5.8239,.5964,0;0,5.7604,0;4.8866,.9449,0;5.4865,2.573,0;6.5965,1.2395,0;6.4317,2.2311,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3745,3.9009,0;7.7007,-.0949,0;7.0305,3.8563,0;4.118,.3051,0;0,4.7604,0;3.4782,1.0737,0;2.8385,1.8422,0;0,2.0104,0;.5734,3.2096,0;1,3.7604,0;-1,3.7604,0;5.3138,3.558,0;7.5338,.891,0;7.2003,2.8708,0;2.1987,2.6108,0;0,3.7604,0;0,8.2708,0;1.3001,7.5239,0;-1.3002,7.5239,0;1.3012,6.0194,0;-1.3012,6.0194,0;4.2445,2.1021,0;5.9081,.1036,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;4.203,3.4312,0;4.5459,4.3706,0;3.9048,4.0724,0;7.2077,-.1784,0;8.1937,-.0115,0;7.7841,-.5879,0;6.5378,3.7714,0;7.5232,3.9412,0;6.9456,4.3491,0;4.4379,-.0792,0;3.7337,-.0148,0;.5,4.7604,0;-.5,4.7604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;

Duplicates CHEMBL109278;CHEMBL1650946_s0;CHEMBL3936855

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.sdf

Formula	C₂₅H₃₃NO₇S
MW	491.6
InChIKey	WUVVOAPMLQTLBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.5914
PSA	99.75
MR	133.58
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.37675
PM7_Total_Energy_ev	-5944.96472
PM7_Electronic_Energy_ev	-56960.1992
PM7_Dipole_Debye	7.31922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	449.92
PM7_COSMO_Volue_cubic_ang	593.85
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.2643093599449413
OPENEYE_Name	3-(3,4,5-trimethoxyphenyl)propyl (1~{R},2~{S})-1-benzylsulfonylpiperidine-2-carboxylate
SMILES	c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCCc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(c1OC)OC
InChI	1/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3
InChI_3D	1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,3,14,15,24,4,5,22,16,17,25,6,7,23,8,9,18,10,11,12,13,26,27,28,29,30,31,32,33,34/E:(1,2)(5,6)(10,11)(16,17)(22,23)(28,29)(30,31)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;;;s14;s14;s15;s13s16;;;;s9;s8;s22;s24;s17s18;d13;;;s10s19;s11s20;s12s21;s13s25;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,7.7708,0;.8675,7.2733,0;-.8675,7.2733,0;.8675,6.2681,0;-.8675,6.2681,0;4.7139,1.9299,0;5.8239,.5964,0;0,5.7604,0;4.8866,.9449,0;5.4865,2.573,0;6.5965,1.2395,0;6.4317,2.2311,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3745,3.9009,0;7.7007,-.0949,0;7.0305,3.8563,0;4.118,.3051,0;0,4.7604,0;3.4782,1.0737,0;2.8385,1.8422,0;0,2.0104,0;.5734,3.2096,0;1,3.7604,0;-1,3.7604,0;5.3138,3.558,0;7.5338,.891,0;7.2003,2.8708,0;2.1987,2.6108,0;0,3.7604,0;0,8.2708,0;1.3001,7.5239,0;-1.3002,7.5239,0;1.3012,6.0194,0;-1.3012,6.0194,0;4.2445,2.1021,0;5.9081,.1036,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;4.203,3.4312,0;4.5459,4.3706,0;3.9048,4.0724,0;7.2077,-.1784,0;8.1937,-.0115,0;7.7841,-.5879,0;6.5378,3.7714,0;7.5232,3.9412,0;6.9456,4.3491,0;4.4379,-.0792,0;3.7337,-.0148,0;.5,4.7604,0;-.5,4.7604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;
Duplicates	CHEMBL109278;CHEMBL1650946_s0;CHEMBL3936855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109278.sdf