CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192935_p7 (2535384)

Formula C₂₆H₃₄N₂O₄S

MW 470.63

InChIKey AICZKAYPDOZHJO-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.0396

PSA 120.48

MR 134.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.94068

PM7_Total_Energy_ev -5381.59888

PM7_Electronic_Energy_ev -50207.19584

PM7_Dipole_Debye 20.85544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.716

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 492.44

PM7_COSMO_Volue_cubic_ang 591.76

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 7.716

PM7_Energy_Gap_ev 6.454

PM7_Global_Hardness_ev 3.227

PM7_Global_Softness_ev 0.3098853424233034

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.80675

PM7_Electrophilicity_ev 3.1222685156492096

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

SMILES c1cc(c(cc1c2ccsc2)C)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(cc1C)c1ccsc1)C(=O)O)CC

InChI 1/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/f/h27-28H

InChI_3D 1S/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/p+1/t23-,24+,25+/m0/s1

AuxInfo 1/1/N:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,29,31,32,33/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s10;s14;;;s9;s21;s22;s24s25;s14s18;s17s23;d13;d14;s13;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;4.8383,-7.4604,0;4.0102,-6.8998,0;3.1119,-7.3393,0;8.2089,-5.7221,0;4.0758,-5.9019,0;5.7412,-7.0187,0;4.9787,-5.4602,0;5.816,-6.0163,0;1.3594,-3.4583,0;9.179,-5.9647,0;8.4202,-9.1128,0;4.5743,-10.2125,0;3.3552,-3.2406,0;7.4587,-9.3878,0;5.5358,-9.9376,0;6.4973,-9.6627,0;7.5137,-6.4409,0;3.9456,-4.0477,0;3.0434,-8.3369,0;7.934,-4.7606,0;2.2822,-6.7811,0;6.2223,-8.7012,0;.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;4.8033,-7.9592,0;3.9369,-5.4216,0;3.5787,-5.9558,0;6.2386,-6.9677,0;5.3242,-5.0987,0;6.0179,-5.5589,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;9.3003,-5.4797,0;9.0577,-6.4498,0;9.6641,-6.0861,0;8.5577,-9.5936,0;8.2827,-8.6321,0;8.9009,-8.9754,0;4.4369,-9.7318,0;4.7118,-10.6933,0;4.0936,-10.35,0;3.7588,-2.9454,0;2.9517,-3.5357,0;7.3213,-8.907,0;7.5962,-9.8685,0;5.3983,-9.4569,0;5.6733,-10.4183,0;6.6347,-10.1434,0;7.6512,-6.9216,0;4.3492,-3.7525,0;3.542,-4.3429,0;

Duplicates CHEMBL5192935_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.sdf

Formula	C₂₆H₃₄N₂O₄S
MW	470.63
InChIKey	AICZKAYPDOZHJO-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.0396
PSA	120.48
MR	134.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.94068
PM7_Total_Energy_ev	-5381.59888
PM7_Electronic_Energy_ev	-50207.19584
PM7_Dipole_Debye	20.85544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.716
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	492.44
PM7_COSMO_Volue_cubic_ang	591.76
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	7.716
PM7_Energy_Gap_ev	6.454
PM7_Global_Hardness_ev	3.227
PM7_Global_Softness_ev	0.3098853424233034
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.80675
PM7_Electrophilicity_ev	3.1222685156492096
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methyl-4-(3-thienyl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1cc(c(cc1c2ccsc2)C)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(cc1C)c1ccsc1)C(=O)O)CC
InChI	1/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/f/h27-28H
InChI_3D	1S/C26H34N2O4S/c1-5-22(6-2)32-24-13-21(26(30)31)12-23(25(24)28-17(4)29)27-14-19-8-7-18(11-16(19)3)20-9-10-33-15-20/h7-11,13,15,22-25,27H,5-6,12,14H2,1-4H3,(H,28,29)(H,30,31)/p+1/t23-,24+,25+/m0/s1
AuxInfo	1/1/N:21,22,19,20,24,25,1,2,3,5,4,15,11,23,6,10,14,7,9,8,12,26,17,16,18,13,28,27,30,29,31,32,33/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s2;s4d9;;d11;s12;;s12;s11;s15;s16s17;s10;s14;;;s9;s21;s22;s24s25;s14s18;s17s23;d13;d14;s13;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;4.8383,-7.4604,0;4.0102,-6.8998,0;3.1119,-7.3393,0;8.2089,-5.7221,0;4.0758,-5.9019,0;5.7412,-7.0187,0;4.9787,-5.4602,0;5.816,-6.0163,0;1.3594,-3.4583,0;9.179,-5.9647,0;8.4202,-9.1128,0;4.5743,-10.2125,0;3.3552,-3.2406,0;7.4587,-9.3878,0;5.5358,-9.9376,0;6.4973,-9.6627,0;7.5137,-6.4409,0;3.9456,-4.0477,0;3.0434,-8.3369,0;7.934,-4.7606,0;2.2822,-6.7811,0;6.2223,-8.7012,0;.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;4.8033,-7.9592,0;3.9369,-5.4216,0;3.5787,-5.9558,0;6.2386,-6.9677,0;5.3242,-5.0987,0;6.0179,-5.5589,0;1.8162,-3.6615,0;.9025,-3.255,0;1.1561,-3.9151,0;9.3003,-5.4797,0;9.0577,-6.4498,0;9.6641,-6.0861,0;8.5577,-9.5936,0;8.2827,-8.6321,0;8.9009,-8.9754,0;4.4369,-9.7318,0;4.7118,-10.6933,0;4.0936,-10.35,0;3.7588,-2.9454,0;2.9517,-3.5357,0;7.3213,-8.907,0;7.5962,-9.8685,0;5.3983,-9.4569,0;5.6733,-10.4183,0;6.6347,-10.1434,0;7.6512,-6.9216,0;4.3492,-3.7525,0;3.542,-4.3429,0;
Duplicates	CHEMBL5192935_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192935_p7.sdf