CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191374_p7 (2533690)

Formula C₂₆H₃₄N₂O₅S

MW 486.63

InChIKey AEQWUSSTTYLLFR-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 4.15

logP 3.7398

PSA 129.71

MR 135.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.34211

PM7_Total_Energy_ev -5676.54333

PM7_Electronic_Energy_ev -53473.22626

PM7_Dipole_Debye 23.58968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.639

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 496.74

PM7_COSMO_Volue_cubic_ang 598.91

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 7.639

PM7_Energy_Gap_ev 6.137

PM7_Global_Hardness_ev 3.0685

PM7_Global_Softness_ev 0.32589212970506765

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.767125

PM7_Electrophilicity_ev 3.4038569740915756

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

SMILES c1cc(sc1)c2ccc(c(c2)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)c1cccs1)C(=O)O)CC

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

InChI_3D 1S/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/p+1/t21-,23+,25+/m0/s1

AuxInfo 1/1/N:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4s7;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s8;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s9s22;s16s26;s6s10;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:;2.4755,2.2371,0;3.4257,2.5489,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;8.8024,4.7437,0;9.2685,3.8589,0;10.2679,3.8231,0;5.0103,4.7995,0;8.7402,3.0098,0;7.7979,4.7797,0;7.7357,3.0458,0;7.2594,3.931,0;4.2691,5.4707,0;7.6106,8.6562,0;10.3325,7.0465,0;4.5049,-.7553,0;5.1228,2.1882,0;7.3999,7.6787,0;9.3549,7.2572,0;8.3774,7.468,0;5.9623,5.1057,0;6.073,2.5001,0;10.7986,4.6706,0;4.7996,3.8219,0;10.7365,2.9397,0;4.7128,.2228,0;8.1667,6.4904,0;.5008,1.5426,0;-.2944,-.4041,0;2.1039,2.5716,0;3.5289,3.0381,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;9.0684,5.1671,0;8.6363,2.5207,0;9.204,2.823,0;7.3352,4.9693,0;7.8058,2.5508,0;6.8657,3.6227,0;4.6048,5.8413,0;3.9335,5.1001,0;3.8985,5.8064,0;8.0994,8.5509,0;7.1218,8.7616,0;7.716,9.145,0;10.2271,6.5577,0;10.4379,7.5352,0;10.8213,6.9411,0;4.0158,-.6514,0;4.994,-.8593,0;4.401,-1.2444,0;5.2788,1.7131,0;4.9669,2.6633,0;7.2945,7.1899,0;6.9111,7.7841,0;9.4603,7.746,0;9.2496,6.7684,0;8.4828,7.9567,0;6.0677,5.5945,0;5.917,2.9751,0;6.2289,2.025,0;

Duplicates CHEMBL5191374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.sdf

Formula	C₂₆H₃₄N₂O₅S
MW	486.63
InChIKey	AEQWUSSTTYLLFR-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	4.15
logP	3.7398
PSA	129.71
MR	135.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.34211
PM7_Total_Energy_ev	-5676.54333
PM7_Electronic_Energy_ev	-53473.22626
PM7_Dipole_Debye	23.58968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.639
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	496.74
PM7_COSMO_Volue_cubic_ang	598.91
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	7.639
PM7_Energy_Gap_ev	6.137
PM7_Global_Hardness_ev	3.0685
PM7_Global_Softness_ev	0.32589212970506765
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.767125
PM7_Electrophilicity_ev	3.4038569740915756
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[2-methoxy-4-(2-thienyl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1cc(sc1)c2ccc(c(c2)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)c1cccs1)C(=O)O)CC
InChI	1/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/f/h27-28H
InChI_3D	1S/C26H34N2O5S/c1-5-20(6-2)33-23-14-19(26(30)31)12-21(25(23)28-16(3)29)27-15-18-10-9-17(13-22(18)32-4)24-8-7-11-34-24/h7-11,13-14,20-21,23,25,27H,5-6,12,15H2,1-4H3,(H,28,29)(H,30,31)/p+1/t21-,23+,25+/m0/s1
AuxInfo	1/1/N:20,21,19,22,24,25,1,4,2,3,6,15,5,11,23,14,7,8,12,26,17,9,16,10,18,13,28,27,30,29,31,32,33,34/E:(1,2)(5,6)(30,31)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4s7;;d11;s12;;s12;s11;s15;s16s17;s14;;;;s8;s20;s21;s24s25;s14s18;s17s23;d13;d14;s13;s9s22;s16s26;s6s10;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:;2.4755,2.2371,0;3.4257,2.5489,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;8.8024,4.7437,0;9.2685,3.8589,0;10.2679,3.8231,0;5.0103,4.7995,0;8.7402,3.0098,0;7.7979,4.7797,0;7.7357,3.0458,0;7.2594,3.931,0;4.2691,5.4707,0;7.6106,8.6562,0;10.3325,7.0465,0;4.5049,-.7553,0;5.1228,2.1882,0;7.3999,7.6787,0;9.3549,7.2572,0;8.3774,7.468,0;5.9623,5.1057,0;6.073,2.5001,0;10.7986,4.6706,0;4.7996,3.8219,0;10.7365,2.9397,0;4.7128,.2228,0;8.1667,6.4904,0;.5008,1.5426,0;-.2944,-.4041,0;2.1039,2.5716,0;3.5289,3.0381,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;9.0684,5.1671,0;8.6363,2.5207,0;9.204,2.823,0;7.3352,4.9693,0;7.8058,2.5508,0;6.8657,3.6227,0;4.6048,5.8413,0;3.9335,5.1001,0;3.8985,5.8064,0;8.0994,8.5509,0;7.1218,8.7616,0;7.716,9.145,0;10.2271,6.5577,0;10.4379,7.5352,0;10.8213,6.9411,0;4.0158,-.6514,0;4.994,-.8593,0;4.401,-1.2444,0;5.2788,1.7131,0;4.9669,2.6633,0;7.2945,7.1899,0;6.9111,7.7841,0;9.4603,7.746,0;9.2496,6.7684,0;8.4828,7.9567,0;6.0677,5.5945,0;5.917,2.9751,0;6.2289,2.025,0;
Duplicates	CHEMBL5191374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191374_p7.sdf