CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191267_p7 (2533560)

Formula C₂₅H₃₇NO₃S₂

MW 463.69

InChIKey CSALRPOEWOZUAX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 69

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.1833

PSA 146.11

MR 138.443

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.39395

PM7_Total_Energy_ev -4995.69183

PM7_Electronic_Energy_ev -50515.55435

PM7_Dipole_Debye 6.38943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 447.49

PM7_COSMO_Volue_cubic_ang 601.11

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.822277531688701

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

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

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/h26H

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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s26;/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;-2.2321,5.1444,0;3.5,3.8764,0;2.5,2.8764,0;-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;-1.7321,4.2783,0;-3.2321,5.1444,0;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;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-.616,5.9434,0;-1.116,5.0774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-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;-1.4821,6.4434,0;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 CHEMBL5191267_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.sdf

Formula	C₂₅H₃₇NO₃S₂
MW	463.69
InChIKey	CSALRPOEWOZUAX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	69
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.1833
PSA	146.11
MR	138.443
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.39395
PM7_Total_Energy_ev	-4995.69183
PM7_Electronic_Energy_ev	-50515.55435
PM7_Dipole_Debye	6.38943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	447.49
PM7_COSMO_Volue_cubic_ang	601.11
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.822277531688701
OPENEYE_Name	(2~{S},5~{S},6~{Z},8~{S},9~{E},11~{R})-11-azaniumyl-5-benzyl-8-isopropyl-2-(2-methylsulfanylethyl)-4-oxo-12-sulfanyl-dodeca-6,9-dienoate
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)[NH3+])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)[NH3+]
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/h26H
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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s26;/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;-2.2321,5.1444,0;3.5,3.8764,0;2.5,2.8764,0;-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;-1.7321,4.2783,0;-3.2321,5.1444,0;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;-4.9462,8.4434,0;-5.4462,7.5774,0;-5.6292,8.2604,0;-.5,3.0104,0;.5,3.0104,0;-.616,5.9434,0;-1.116,5.0774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-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;-1.4821,6.4434,0;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	CHEMBL5191267_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191267_p7.sdf