CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191267_p0 (2533559)

Formula C₂₅H₃₇NO₃S₂

MW 463.69

InChIKey CSALRPOEWOZUAX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.6004

PSA 144.49

MR 137.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.80978

PM7_Total_Energy_ev -4996.08648

PM7_Electronic_Energy_ev -47529.85518

PM7_Dipole_Debye 1.50982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 477.68

PM7_COSMO_Volue_cubic_ang 629.61

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.3487652413209146

OPENEYE_Name (2~{S},5~{S},6~{Z},8~{S},9~{E},11~{R})-11-amino-5-benzyl-8-isopropyl-2-(2-methylsulfanylethyl)-4-oxo-12-sulfanyl-dodeca-6,9-dienoic acid

SMILES c1ccc(cc1)CC(C=CC(C=CC(CS)N)C(C)C)C(=O)CC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)O)CC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N

InChI 1/C25H37NO3S2/c1-18(2)20(11-12-23(26)17-30)9-10-21(15-19-7-5-4-6-8-19)24(27)16-22(25(28)29)13-14-31-3/h4-12,18,20-23,30H,13-17,26H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H37NO3S2/c1-18(2)20(11-12-23(26)17-30)9-10-21(15-19-7-5-4-6-8-19)24(27)16-22(25(28)29)13-14-31-3/h4-12,18,20-23,30H,13-17,26H2,1-3H3,(H,28,29)/b10-9-,12-11+/t20-,21+,22+,23+/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,7,9,8,10,18,19,16,17,20,25,6,21,22,24,23,11,12,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)(28,29)/F:13,14,15,1,2,3,4,5,7,9,8,10,18,19,16,17,20,25,6,21,22,24,23,11,12,26,27,29,28,30,31/E:(1,2)(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;s6;s11;;s18;;s7s8;s9s11s16;s10s20;s12s17s18;s13s14s21;s23;d11;d12;s12;s20;s15s19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,5.8764,0;-1,4.0104,0;-3.366,6.3764,0;1,4.0104,0;1.134,6.2425,0;-3.5,3.8764,0;-2.5,2.8764,0;4,9.2066,0;0,3.0104,0;1.5,4.8764,0;2.5,6.6085,0;3,7.4745,0;-3.366,8.3764,0;-2.5,4.8764,0;0,4.0104,0;-3.366,7.3764,0;2,5.7425,0;-2.5,3.8764,0;-4.366,7.3764,0;1.5,3.1444,0;.2679,5.7425,0;1.134,7.2425,0;-3.366,9.3764,0;3.5,8.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,5.3094,0;-2.067,6.1264,0;-1.25,3.5774,0;-3.799,6.1264,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;-3,2.8764,0;-2,2.8764,0;-2.5,2.3764,0;4.433,8.9566,0;3.567,9.4566,0;4.25,9.6396,0;-.5,3.0104,0;.5,3.0104,0;1.933,4.6264,0;1.067,5.1264,0;2.067,6.8585,0;2.933,6.3585,0;3.433,7.2245,0;2.567,7.7245,0;-3.866,8.3764,0;-2.866,8.3764,0;-3,4.8764,0;0,4.5104,0;-2.866,7.3764,0;2.433,5.4925,0;-2,3.8764,0;-4.616,7.8094,0;-4.616,6.9434,0;.701,7.4925,0;-3.799,9.6264,0;

Duplicates CHEMBL5191267_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.sdf

Formula	C₂₅H₃₇NO₃S₂
MW	463.69
InChIKey	CSALRPOEWOZUAX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.6004
PSA	144.49
MR	137.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.80978
PM7_Total_Energy_ev	-4996.08648
PM7_Electronic_Energy_ev	-47529.85518
PM7_Dipole_Debye	1.50982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	477.68
PM7_COSMO_Volue_cubic_ang	629.61
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.3487652413209146
OPENEYE_Name	(2~{S},5~{S},6~{Z},8~{S},9~{E},11~{R})-11-amino-5-benzyl-8-isopropyl-2-(2-methylsulfanylethyl)-4-oxo-12-sulfanyl-dodeca-6,9-dienoic acid
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)N)C(C)C)C(=O)CC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)O)CC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N
InChI	1/C25H37NO3S2/c1-18(2)20(11-12-23(26)17-30)9-10-21(15-19-7-5-4-6-8-19)24(27)16-22(25(28)29)13-14-31-3/h4-12,18,20-23,30H,13-17,26H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H37NO3S2/c1-18(2)20(11-12-23(26)17-30)9-10-21(15-19-7-5-4-6-8-19)24(27)16-22(25(28)29)13-14-31-3/h4-12,18,20-23,30H,13-17,26H2,1-3H3,(H,28,29)/b10-9-,12-11+/t20-,21+,22+,23+/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,7,9,8,10,18,19,16,17,20,25,6,21,22,24,23,11,12,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)(28,29)/F:13,14,15,1,2,3,4,5,7,9,8,10,18,19,16,17,20,25,6,21,22,24,23,11,12,26,27,29,28,30,31/E:(1,2)(5,6)(7,8)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;s6;s11;;s18;;s7s8;s9s11s16;s10s20;s12s17s18;s13s14s21;s23;d11;d12;s12;s20;s15s19;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,5.8764,0;-1,4.0104,0;-3.366,6.3764,0;1,4.0104,0;1.134,6.2425,0;-3.5,3.8764,0;-2.5,2.8764,0;4,9.2066,0;0,3.0104,0;1.5,4.8764,0;2.5,6.6085,0;3,7.4745,0;-3.366,8.3764,0;-2.5,4.8764,0;0,4.0104,0;-3.366,7.3764,0;2,5.7425,0;-2.5,3.8764,0;-4.366,7.3764,0;1.5,3.1444,0;.2679,5.7425,0;1.134,7.2425,0;-3.366,9.3764,0;3.5,8.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,5.3094,0;-2.067,6.1264,0;-1.25,3.5774,0;-3.799,6.1264,0;-3.5,4.3764,0;-3.5,3.3764,0;-4,3.8764,0;-3,2.8764,0;-2,2.8764,0;-2.5,2.3764,0;4.433,8.9566,0;3.567,9.4566,0;4.25,9.6396,0;-.5,3.0104,0;.5,3.0104,0;1.933,4.6264,0;1.067,5.1264,0;2.067,6.8585,0;2.933,6.3585,0;3.433,7.2245,0;2.567,7.7245,0;-3.866,8.3764,0;-2.866,8.3764,0;-3,4.8764,0;0,4.5104,0;-2.866,7.3764,0;2.433,5.4925,0;-2,3.8764,0;-4.616,7.8094,0;-4.616,6.9434,0;.701,7.4925,0;-3.799,9.6264,0;
Duplicates	CHEMBL5191267_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p0.sdf