CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196665_p7 (2539480)

Formula C₂₆H₃₄N₂O₅S

MW 486.63

InChIKey GIKVGXQUXGICDM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.7398

PSA 129.71

MR 135.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.86933

PM7_Total_Energy_ev -5676.47561

PM7_Electronic_Energy_ev -53500.90631

PM7_Dipole_Debye 23.73807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.621

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 498.8

PM7_COSMO_Volue_cubic_ang 602.28

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 7.621

PM7_Energy_Gap_ev 6.28

PM7_Global_Hardness_ev 3.14

PM7_Global_Softness_ev 0.3184713375796178

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -0.785

PM7_Electrophilicity_ev 3.1973504777070065

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methoxy-4-(3-thienyl)phenyl]methylammonio]cyclohexene-1-carboxylate

SMILES c1cc(c(cc1c2ccsc2)OC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1OC)c1ccsc1)C(=O)O)CC

InChI 1/C26H34N2O5S/c1-5-21(6-2)33-24-13-20(26(30)31)11-22(25(24)28-16(3)29)27-14-18-8-7-17(12-23(18)32-4)19-9-10-34-15-19/h7-10,12-13,15,21-22,24-25,27H,5-6,11,14H2,1-4H3,(H,28,29)(H,30,31)/f/h27-28H

InChI_3D 1S/C26H34N2O5S/c1-5-21(6-2)33-24-13-20(26(30)31)11-22(25(24)28-16(3)29)27-14-18-8-7-17(12-23(18)32-4)19-9-10-34-15-19/h7-10,12-13,15,21-22,24-25,27H,5-6,11,14H2,1-4H3,(H,28,29)(H,30,31)/p+1/t22-,24+,25+/m0/s1

AuxInfo 1/1/N:20,21,19,22,24,25,1,2,3,5,15,4,11,23,6,14,7,9,8,12,26,17,10,16,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s9;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s10s22;s16s26;s5s6;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;/rC:2.5831,-.7078,0;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;7.5762,-1.7396,0;7.1289,-.8453,0;7.6821,-.0123,0;5.4117,-4.8537,0;6.131,-.7797,0;7.0201,-2.577,0;5.5748,-1.617,0;6.0166,-2.5199,0;5.5253,-5.8473,0;8.7456,-5.507,0;10.3392,-1.8382,0;.3649,-3.563,0;3.3552,-3.2406,0;9.144,-4.5898,0;9.9408,-2.7554,0;9.5424,-3.6726,0;6.2153,-4.2586,0;4.1624,-2.6502,0;8.6802,-.0749,0;4.4945,-4.4553,0;7.2374,.8834,0;1.3594,-3.4583,0;8.6252,-3.2742,0;.5008,1.5426,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;8.0753,-1.7702,0;5.673,-.5792,0;6.2494,-.2939,0;6.9045,-3.0634,0;5.2134,-1.2716,0;5.5367,-2.6602,0;5.0285,-5.904,0;6.022,-5.7905,0;5.582,-6.344,0;9.2042,-5.7062,0;8.287,-5.3078,0;8.5464,-5.9656,0;9.8806,-1.639,0;10.7978,-2.0374,0;10.5385,-1.3796,0;.3125,-3.0658,0;.4173,-4.0603,0;-.1324,-3.6154,0;2.9517,-3.5357,0;3.6504,-3.6441,0;8.6854,-4.3906,0;9.6026,-4.789,0;10.3994,-2.9546,0;9.4822,-2.5562,0;10.001,-3.8718,0;6.6739,-4.4578,0;4.4575,-3.0538,0;3.8672,-2.2466,0;

Duplicates CHEMBL5196665_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.sdf

Formula	C₂₆H₃₄N₂O₅S
MW	486.63
InChIKey	GIKVGXQUXGICDM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.7398
PSA	129.71
MR	135.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.86933
PM7_Total_Energy_ev	-5676.47561
PM7_Electronic_Energy_ev	-53500.90631
PM7_Dipole_Debye	23.73807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.621
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	498.8
PM7_COSMO_Volue_cubic_ang	602.28
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	7.621
PM7_Energy_Gap_ev	6.28
PM7_Global_Hardness_ev	3.14
PM7_Global_Softness_ev	0.3184713375796178
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-0.785
PM7_Electrophilicity_ev	3.1973504777070065
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methoxy-4-(3-thienyl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1cc(c(cc1c2ccsc2)OC)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1OC)c1ccsc1)C(=O)O)CC
InChI	1/C26H34N2O5S/c1-5-21(6-2)33-24-13-20(26(30)31)11-22(25(24)28-16(3)29)27-14-18-8-7-17(12-23(18)32-4)19-9-10-34-15-19/h7-10,12-13,15,21-22,24-25,27H,5-6,11,14H2,1-4H3,(H,28,29)(H,30,31)/f/h27-28H
InChI_3D	1S/C26H34N2O5S/c1-5-21(6-2)33-24-13-20(26(30)31)11-22(25(24)28-16(3)29)27-14-18-8-7-17(12-23(18)32-4)19-9-10-34-15-19/h7-10,12-13,15,21-22,24-25,27H,5-6,11,14H2,1-4H3,(H,28,29)(H,30,31)/p+1/t22-,24+,25+/m0/s1
AuxInfo	1/1/N:20,21,19,22,24,25,1,2,3,5,15,4,11,23,6,14,7,9,8,12,26,17,10,16,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s9;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s10s22;s16s26;s5s6;s1;s2;s3;s4;s5;s6;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;/rC:2.5831,-.7078,0;3.1735,-1.515,0;;1.1797,-1.7281,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7649,-2.4334,0;1.7659,-2.5446,0;7.5762,-1.7396,0;7.1289,-.8453,0;7.6821,-.0123,0;5.4117,-4.8537,0;6.131,-.7797,0;7.0201,-2.577,0;5.5748,-1.617,0;6.0166,-2.5199,0;5.5253,-5.8473,0;8.7456,-5.507,0;10.3392,-1.8382,0;.3649,-3.563,0;3.3552,-3.2406,0;9.144,-4.5898,0;9.9408,-2.7554,0;9.5424,-3.6726,0;6.2153,-4.2586,0;4.1624,-2.6502,0;8.6802,-.0749,0;4.4945,-4.4553,0;7.2374,.8834,0;1.3594,-3.4583,0;8.6252,-3.2742,0;.5008,1.5426,0;2.7864,-.251,0;3.6707,-1.4619,0;-.2944,-.4041,0;.6823,-1.779,0;-.7821,1.1061,0;1.789,1.1056,0;8.0753,-1.7702,0;5.673,-.5792,0;6.2494,-.2939,0;6.9045,-3.0634,0;5.2134,-1.2716,0;5.5367,-2.6602,0;5.0285,-5.904,0;6.022,-5.7905,0;5.582,-6.344,0;9.2042,-5.7062,0;8.287,-5.3078,0;8.5464,-5.9656,0;9.8806,-1.639,0;10.7978,-2.0374,0;10.5385,-1.3796,0;.3125,-3.0658,0;.4173,-4.0603,0;-.1324,-3.6154,0;2.9517,-3.5357,0;3.6504,-3.6441,0;8.6854,-4.3906,0;9.6026,-4.789,0;10.3994,-2.9546,0;9.4822,-2.5562,0;10.001,-3.8718,0;6.6739,-4.4578,0;4.4575,-3.0538,0;3.8672,-2.2466,0;
Duplicates	CHEMBL5196665_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196665_p7.sdf