CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193125_p0_t0 (2535587)

Formula C₂₆H₃₉NO₃S₂

MW 477.72

InChIKey BLPXZDHPPNTTNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.6888

PSA 133.49

MR 141.505

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.55891

PM7_Total_Energy_ev -5145.54625

PM7_Electronic_Energy_ev -52909.54709

PM7_Dipole_Debye 4.82282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 452.93

PM7_COSMO_Volue_cubic_ang 655.63

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.449982332894894

OPENEYE_Name methyl (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-dienoate

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

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

InChI 1/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-13,19,21-24,31H,14-18,27H2,1-4H3

InChI_3D 1S/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-13,19,21-24,31H,14-18,27H2,1-4H3/b11-10-,13-12+/t21-,22+,23+,24+/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,7,9,8,10,19,20,17,18,21,26,6,22,23,25,24,11,12,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;s11;;s19;;s7s8;s9s11s17;s10s21;s12s18s19;s13s14s22;s24;d11;d12;s12s15;s21;s16s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;3.366,2.3944,0;0,5.7604,0;-1.2321,7.6264,0;3.5,4.8944,0;2.5,5.8944,0;-1.2321,9.3585,0;-5.1962,8.7604,0;0,3.7604,0;-.866,6.2604,0;-2.5981,7.2604,0;-3.4641,7.7604,0;3.366,.3944,0;2.5,3.8944,0;0,4.7604,0;3.366,1.3944,0;-1.7321,6.7604,0;2.5,4.8944,0;4.366,1.3944,0;.866,6.2604,0;-.2321,7.6264,0;-1.7321,8.4925,0;3.366,-.6056,0;-4.3301,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.4614,0;2.067,2.6444,0;1.25,5.1934,0;3.799,2.6444,0;3.5,4.3944,0;3.5,5.3944,0;4,4.8944,0;3,5.8944,0;2,5.8944,0;2.5,6.3944,0;-1.6651,9.6085,0;-.799,9.1085,0;-.9821,9.7915,0;-4.9462,9.1934,0;-5.4462,8.3274,0;-5.6292,9.0104,0;-.5,3.7604,0;.5,3.7604,0;-1.116,5.8274,0;-.616,6.6934,0;-2.3481,7.6934,0;-2.8481,6.8274,0;-3.2141,8.1934,0;-3.7141,7.3274,0;3.866,.3944,0;2.866,.3944,0;3,3.8944,0;-.5,4.7604,0;2.866,1.3944,0;-1.9821,6.3274,0;2,4.8944,0;4.616,.9614,0;4.616,1.8274,0;3.799,-.8556,0;

Duplicates CHEMBL5193125_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.sdf

Formula	C₂₆H₃₉NO₃S₂
MW	477.72
InChIKey	BLPXZDHPPNTTNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.6888
PSA	133.49
MR	141.505
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.55891
PM7_Total_Energy_ev	-5145.54625
PM7_Electronic_Energy_ev	-52909.54709
PM7_Dipole_Debye	4.82282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	452.93
PM7_COSMO_Volue_cubic_ang	655.63
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.449982332894894
OPENEYE_Name	methyl (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-dienoate
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)N)C(C)C)C(=O)CC(C(=O)OC)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)OC)CC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)N
InChI	1/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-13,19,21-24,31H,14-18,27H2,1-4H3
InChI_3D	1S/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-13,19,21-24,31H,14-18,27H2,1-4H3/b11-10-,13-12+/t21-,22+,23+,24+/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,7,9,8,10,19,20,17,18,21,26,6,22,23,25,24,11,12,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;s11;;s19;;s7s8;s9s11s17;s10s21;s12s18s19;s13s14s22;s24;d11;d12;s12s15;s21;s16s20;s1;s2;s3;s4;s5;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;2.5,2.8944,0;1,4.7604,0;3.366,2.3944,0;0,5.7604,0;-1.2321,7.6264,0;3.5,4.8944,0;2.5,5.8944,0;-1.2321,9.3585,0;-5.1962,8.7604,0;0,3.7604,0;-.866,6.2604,0;-2.5981,7.2604,0;-3.4641,7.7604,0;3.366,.3944,0;2.5,3.8944,0;0,4.7604,0;3.366,1.3944,0;-1.7321,6.7604,0;2.5,4.8944,0;4.366,1.3944,0;.866,6.2604,0;-.2321,7.6264,0;-1.7321,8.4925,0;3.366,-.6056,0;-4.3301,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.4614,0;2.067,2.6444,0;1.25,5.1934,0;3.799,2.6444,0;3.5,4.3944,0;3.5,5.3944,0;4,4.8944,0;3,5.8944,0;2,5.8944,0;2.5,6.3944,0;-1.6651,9.6085,0;-.799,9.1085,0;-.9821,9.7915,0;-4.9462,9.1934,0;-5.4462,8.3274,0;-5.6292,9.0104,0;-.5,3.7604,0;.5,3.7604,0;-1.116,5.8274,0;-.616,6.6934,0;-2.3481,7.6934,0;-2.8481,6.8274,0;-3.2141,8.1934,0;-3.7141,7.3274,0;3.866,.3944,0;2.866,.3944,0;3,3.8944,0;-.5,4.7604,0;2.866,1.3944,0;-1.9821,6.3274,0;2,4.8944,0;4.616,.9614,0;4.616,1.8274,0;3.799,-.8556,0;
Duplicates	CHEMBL5193125_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t0.sdf