CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193125_p7_t0 (2535589)

Formula C₂₆H₄₀NO₃S₂

MW 478.73

InChIKey BLPXZDHPPNTTNQ-HMPHNEJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.2717

PSA 135.11

MR 142.763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.87224

PM7_Total_Energy_ev -5152.56953

PM7_Electronic_Energy_ev -53802.89349

PM7_Dipole_Debye 18.40495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.607

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 447.53

PM7_COSMO_Volue_cubic_ang 644.32

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 11.607

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -7.632

PM7_Electronigativity_ev 7.632

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 7.32672

OPENEYE_Name [(1~{R},2~{E},4~{S},5~{Z},7~{S},10~{S})-7-benzyl-4-isopropyl-10-methoxycarbonyl-12-methylsulfanyl-8-oxo-1-(sulfanylmethyl)dodeca-2,5-dienyl]ammonium

SMILES c1ccc(cc1)CC(C=CC(C=CC(CS)[NH3+])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)[NH3+]

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/p+1/fC26H40NO3S2/h27H/q+1

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/p+1/b11-10-,13-12+/t21-,22+,23+,24+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;0,5.0104,0;-1.2321,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;-1.2321,8.6085,0;-5.1962,8.0104,0;0,3.0104,0;-.866,5.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;2.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,7.3764,0;-1.7321,6.0104,0;2.5,3.8764,0;4.366,7.3764,0;.866,5.5104,0;-.2321,6.8764,0;-1.7321,7.7425,0;1.366,7.3764,0;-4.3301,7.5104,0;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;-1.6651,8.8585,0;-.799,8.3585,0;-.9821,9.0415,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.2141,7.4434,0;-3.7141,6.5774,0;2.366,6.8764,0;2.366,7.8764,0;3,4.8764,0;-.5,4.0104,0;3.366,7.8764,0;-1.9821,5.5774,0;2,3.8764,0;4.366,7.8764,0;4.366,6.8764,0;1.116,6.9434,0;4.866,7.3764,0;

Duplicates CHEMBL5193125_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.sdf

Formula	C₂₆H₄₀NO₃S₂
MW	478.73
InChIKey	BLPXZDHPPNTTNQ-HMPHNEJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.2717
PSA	135.11
MR	142.763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.87224
PM7_Total_Energy_ev	-5152.56953
PM7_Electronic_Energy_ev	-53802.89349
PM7_Dipole_Debye	18.40495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.607
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	447.53
PM7_COSMO_Volue_cubic_ang	644.32
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	11.607
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-7.632
PM7_Electronigativity_ev	7.632
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	7.32672
OPENEYE_Name	[(1~{R},2~{E},4~{S},5~{Z},7~{S},10~{S})-7-benzyl-4-isopropyl-10-methoxycarbonyl-12-methylsulfanyl-8-oxo-1-(sulfanylmethyl)dodeca-2,5-dienyl]ammonium
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)[NH3+])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)[NH3+]
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/p+1/fC26H40NO3S2/h27H/q+1
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/p+1/b11-10-,13-12+/t21-,22+,23+,24+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;0,5.0104,0;-1.2321,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;-1.2321,8.6085,0;-5.1962,8.0104,0;0,3.0104,0;-.866,5.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;2.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,7.3764,0;-1.7321,6.0104,0;2.5,3.8764,0;4.366,7.3764,0;.866,5.5104,0;-.2321,6.8764,0;-1.7321,7.7425,0;1.366,7.3764,0;-4.3301,7.5104,0;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;-1.6651,8.8585,0;-.799,8.3585,0;-.9821,9.0415,0;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.2141,7.4434,0;-3.7141,6.5774,0;2.366,6.8764,0;2.366,7.8764,0;3,4.8764,0;-.5,4.0104,0;3.366,7.8764,0;-1.9821,5.5774,0;2,3.8764,0;4.366,7.8764,0;4.366,6.8764,0;1.116,6.9434,0;4.866,7.3764,0;
Duplicates	CHEMBL5193125_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p7_t0.sdf