CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100043_t1 (46)

Formula C₂₃H₂₅N₂O₆S₂

MW 489.58

InChIKey OCUFGCYPFDLREE-USSPEUCQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 6.3033

PSA 154.18

MR 134.775

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.74164

PM7_Total_Energy_ev -5659.31774

PM7_Electronic_Energy_ev -47020.67105

PM7_Dipole_Debye 33.59255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.946

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 474.17

PM7_COSMO_Volue_cubic_ang 556.21

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 5.946

PM7_Energy_Gap_ev 6.107

PM7_Global_Hardness_ev 3.0535

PM7_Global_Softness_ev 0.3274930407728836

PM7_Chemical_Potential_ev -2.8925

PM7_Electronigativity_ev 2.8925

PM7_Back_Donation_Energy_ev -0.763375

PM7_Electrophilicity_ev 1.369994473554937

OPENEYE_Name 1-[(~{E})-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-4-sulfonate

SMILES c1ccc(c(c1)C(C)C)Sc2ccc(cc2N(=O)=O)C=CC(=O)N3CCC(CC3)S(=O)(=O)[O-]

Canonical_SMILES O=C(N1CC[C@H](CC1)S(=O)(=O)O)/C=C/c1ccc(c(c1)N(=O)=O)Sc1ccccc1C(C)C

InChI 1/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/p-1/fC23H25N2O6S2/q-1

InChI_3D 1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+

AuxInfo 1/1/N:21,22,1,2,4,5,3,13,6,14,16,17,18,19,7,23,8,20,9,10,11,12,15,24,25,27,26,28,29,30,31,32,33/E:(1,2)(11,12)(13,14)(27,28)(29,30,31)/F:m/E:m/CRV:25.5,33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;w13;s14;;;s16;s17;s16s17;;;s9s21s22;s15s18s19;s10;d25;d15;d25;;;;s11s12;s20d29d30s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:5.2052,8.776,0;4.3377,8.2785,0;2.5952,4.5104,0;6.0727,8.2785,0;4.3377,7.2733,0;3.4657,5.013,0;3.4627,3.0079,0;2.5981,3.5104,0;6.0727,7.2733,0;4.3332,3.5105,0;5.2052,6.7656,0;4.3391,4.5156,0;1.7321,3.0104,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;7.0933,5.5353,0;8.0882,7.2703,0;7.5908,6.4028,0;0,2.0104,0;5.1977,3.0079,0;6.0652,3.5054,0;-.866,3.5104,0;5.1948,2.0079,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;5.2052,5.0156,0;1.1236,-1.3417,0;5.2052,9.276,0;3.905,8.5291,0;2.1618,4.7598,0;6.5053,8.5291,0;3.9039,7.0246,0;3.4642,5.513,0;3.4619,2.5079,0;1.7321,2.5104,0;.866,4.0104,0;-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;6.6596,5.784,0;7.5271,5.2866,0;6.8446,5.1015,0;8.522,7.0215,0;7.6545,7.519,0;8.3369,7.704,0;8.0245,6.1541,0;

Duplicates CHEMBL100043_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.sdf

Formula	C₂₃H₂₅N₂O₆S₂
MW	489.58
InChIKey	OCUFGCYPFDLREE-USSPEUCQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	6.3033
PSA	154.18
MR	134.775
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.74164
PM7_Total_Energy_ev	-5659.31774
PM7_Electronic_Energy_ev	-47020.67105
PM7_Dipole_Debye	33.59255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.946
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	474.17
PM7_COSMO_Volue_cubic_ang	556.21
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	5.946
PM7_Energy_Gap_ev	6.107
PM7_Global_Hardness_ev	3.0535
PM7_Global_Softness_ev	0.3274930407728836
PM7_Chemical_Potential_ev	-2.8925
PM7_Electronigativity_ev	2.8925
PM7_Back_Donation_Energy_ev	-0.763375
PM7_Electrophilicity_ev	1.369994473554937
OPENEYE_Name	1-[(~{E})-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-4-sulfonate
SMILES	c1ccc(c(c1)C(C)C)Sc2ccc(cc2N(=O)=O)C=CC(=O)N3CCC(CC3)S(=O)(=O)[O-]
Canonical_SMILES	O=C(N1CC[C@H](CC1)S(=O)(=O)O)/C=C/c1ccc(c(c1)N(=O)=O)Sc1ccccc1C(C)C
InChI	1/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/p-1/fC23H25N2O6S2/q-1
InChI_3D	1S/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/b10-8+
AuxInfo	1/1/N:21,22,1,2,4,5,3,13,6,14,16,17,18,19,7,23,8,20,9,10,11,12,15,24,25,27,26,28,29,30,31,32,33/E:(1,2)(11,12)(13,14)(27,28)(29,30,31)/F:m/E:m/CRV:25.5,33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;w13;s14;;;s16;s17;s16s17;;;s9s21s22;s15s18s19;s10;d25;d15;d25;;;;s11s12;s20d29d30s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:5.2052,8.776,0;4.3377,8.2785,0;2.5952,4.5104,0;6.0727,8.2785,0;4.3377,7.2733,0;3.4657,5.013,0;3.4627,3.0079,0;2.5981,3.5104,0;6.0727,7.2733,0;4.3332,3.5105,0;5.2052,6.7656,0;4.3391,4.5156,0;1.7321,3.0104,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;7.0933,5.5353,0;8.0882,7.2703,0;7.5908,6.4028,0;0,2.0104,0;5.1977,3.0079,0;6.0652,3.5054,0;-.866,3.5104,0;5.1948,2.0079,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;5.2052,5.0156,0;1.1236,-1.3417,0;5.2052,9.276,0;3.905,8.5291,0;2.1618,4.7598,0;6.5053,8.5291,0;3.9039,7.0246,0;3.4642,5.513,0;3.4619,2.5079,0;1.7321,2.5104,0;.866,4.0104,0;-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;6.6596,5.784,0;7.5271,5.2866,0;6.8446,5.1015,0;8.522,7.0215,0;7.6545,7.519,0;8.3369,7.704,0;8.0245,6.1541,0;
Duplicates	CHEMBL100043_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t1.sdf