CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103611_p7 (3721)

Formula C₂₅H₃₉N₂O₃S₂

MW 479.71

InChIKey PHFSQKHHIVKMCH-FYSJJATHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.572

PSA 147.14

MR 140.758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.51944

PM7_Total_Energy_ev -5202.61232

PM7_Electronic_Energy_ev -52331.83266

PM7_Dipole_Debye 28.40701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 473.47

PM7_COSMO_Volue_cubic_ang 648.59

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 5.975

PM7_Global_Hardness_ev 2.9875

PM7_Global_Softness_ev 0.33472803347280333

PM7_Chemical_Potential_ev -6.9135

PM7_Electronigativity_ev 6.9135

PM7_Back_Donation_Energy_ev -0.746875

PM7_Electrophilicity_ev 7.999411255230125

OPENEYE_Name [(1~{R},2~{E},4~{S},5~{Z},7~{S})-7-benzyl-4-isopropyl-8-[[(1~{S})-1-methoxycarbonyl-3-methylsulfanyl-propyl]amino]-8-oxo-1-(sulfanylmethyl)octa-2,5-dienyl]ammonium

SMILES c1ccc(cc1)CC(C=CC(C=CC(CS)[NH3+])C(C)C)C(=O)NC(C(=O)OC)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)OC)NC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)[NH3+]

InChI 1/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/p+1/fC25H39N2O3S2/h26-27H/q+1

InChI_3D 1S/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/p+1/b11-10-,13-12+/t20-,21+,22+,23-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,7,9,8,10,18,19,17,20,25,6,21,22,23,24,11,12,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;;s18;;s7s8;s9s11s17;s10s20;s12s18;s13s14s21;s23;s11s24;d11;d12;s12s15;s20;s16s19;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;s22;s23;s24;s25;s26;s26;s27;s31;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;2.5,4.8944,0;1,4.7604,0;3.366,5.3944,0;0,5.7604,0;.134,7.2604,0;3.5,2.8944,0;2.5,1.8944,0;.134,8.9924,0;-4.866,7.2604,0;0,3.7604,0;-1.866,7.2604,0;-2.866,7.2604,0;4.366,6.3944,0;2.5,3.8944,0;0,4.7604,0;3.366,6.3944,0;-.866,7.2604,0;2.5,2.8944,0;2.366,6.3944,0;-.866,6.2604,0;.866,6.2604,0;.634,6.3944,0;.634,8.1264,0;5.366,6.3944,0;-3.866,7.2604,0;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;2.067,5.1444,0;1.25,5.1934,0;3.799,5.1444,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;3,1.8944,0;2,1.8944,0;2.5,1.3944,0;.567,9.2424,0;-.299,8.7424,0;-.116,9.4255,0;-4.866,6.7604,0;-4.866,7.7604,0;-5.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;-2.866,6.7604,0;-2.866,7.7604,0;4.366,5.8944,0;4.366,6.8944,0;3,3.8944,0;-.5,4.7604,0;3.366,6.8944,0;-.866,7.7604,0;2,2.8944,0;2.366,6.8944,0;2.366,5.8944,0;-1.299,6.0104,0;5.616,5.9614,0;1.866,6.3944,0;

Duplicates CHEMBL103611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.sdf

Formula	C₂₅H₃₉N₂O₃S₂
MW	479.71
InChIKey	PHFSQKHHIVKMCH-FYSJJATHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.572
PSA	147.14
MR	140.758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.51944
PM7_Total_Energy_ev	-5202.61232
PM7_Electronic_Energy_ev	-52331.83266
PM7_Dipole_Debye	28.40701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	473.47
PM7_COSMO_Volue_cubic_ang	648.59
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	5.975
PM7_Global_Hardness_ev	2.9875
PM7_Global_Softness_ev	0.33472803347280333
PM7_Chemical_Potential_ev	-6.9135
PM7_Electronigativity_ev	6.9135
PM7_Back_Donation_Energy_ev	-0.746875
PM7_Electrophilicity_ev	7.999411255230125
OPENEYE_Name	[(1~{R},2~{E},4~{S},5~{Z},7~{S})-7-benzyl-4-isopropyl-8-[[(1~{S})-1-methoxycarbonyl-3-methylsulfanyl-propyl]amino]-8-oxo-1-(sulfanylmethyl)octa-2,5-dienyl]ammonium
SMILES	c1ccc(cc1)CC(C=CC(C=CC(CS)[NH3+])C(C)C)C(=O)NC(C(=O)OC)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)OC)NC(=O)[C@@H](Cc1ccccc1)/C=C[C@H](C(C)C)/C=C/[C@H](CS)[NH3+]
InChI	1/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/p+1/fC25H39N2O3S2/h26-27H/q+1
InChI_3D	1S/C25H38N2O3S2/c1-18(2)20(12-13-22(26)17-31)10-11-21(16-19-8-6-5-7-9-19)24(28)27-23(14-15-32-4)25(29)30-3/h5-13,18,20-23,31H,14-17,26H2,1-4H3,(H,27,28)/p+1/b11-10-,13-12+/t20-,21+,22+,23-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,7,9,8,10,18,19,17,20,25,6,21,22,23,24,11,12,26,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;;;;s6;;s18;;s7s8;s9s11s17;s10s20;s12s18;s13s14s21;s23;s11s24;d11;d12;s12s15;s20;s16s19;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;s22;s23;s24;s25;s26;s26;s27;s31;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;2.5,4.8944,0;1,4.7604,0;3.366,5.3944,0;0,5.7604,0;.134,7.2604,0;3.5,2.8944,0;2.5,1.8944,0;.134,8.9924,0;-4.866,7.2604,0;0,3.7604,0;-1.866,7.2604,0;-2.866,7.2604,0;4.366,6.3944,0;2.5,3.8944,0;0,4.7604,0;3.366,6.3944,0;-.866,7.2604,0;2.5,2.8944,0;2.366,6.3944,0;-.866,6.2604,0;.866,6.2604,0;.634,6.3944,0;.634,8.1264,0;5.366,6.3944,0;-3.866,7.2604,0;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;2.067,5.1444,0;1.25,5.1934,0;3.799,5.1444,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;3,1.8944,0;2,1.8944,0;2.5,1.3944,0;.567,9.2424,0;-.299,8.7424,0;-.116,9.4255,0;-4.866,6.7604,0;-4.866,7.7604,0;-5.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;-1.866,7.7604,0;-1.866,6.7604,0;-2.866,6.7604,0;-2.866,7.7604,0;4.366,5.8944,0;4.366,6.8944,0;3,3.8944,0;-.5,4.7604,0;3.366,6.8944,0;-.866,7.7604,0;2,2.8944,0;2.366,6.8944,0;2.366,5.8944,0;-1.299,6.0104,0;5.616,5.9614,0;1.866,6.3944,0;
Duplicates	CHEMBL103611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103611_p7.sdf