CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184064_s0_p7 (98801)

Formula C₂₆H₄₂N₂O₆S

MW 510.69

InChIKey PVGJCQKBOXAJIF-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 24

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.35

logP 3.1898

PSA 165.87

MR 143.976

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.26437

PM7_Total_Energy_ev -6080.18322

PM7_Electronic_Energy_ev -63658.58096

PM7_Dipole_Debye 7.51611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 452.98

PM7_COSMO_Volue_cubic_ang 682

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.1298714989626557

OPENEYE_Name 2-[[(2~{S})-2-azaniumyl-3-[(1~{R},2~{Z},4~{Z},6~{Z},9~{Z})-1-[(1~{S})-1-hydroxy-5-methoxy-5-oxo-pentyl]pentadeca-2,4,6,9-tetraenyl]sulfanyl-propanoyl]amino]acetate

SMILES C(=CC=CC(C(CCCC(=O)OC)O)SCC(C(=O)NCC(=O)[O-])[NH3+])C=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC=C/C=C[C@H]([C@H](CCCC(=O)OC)O)SC[C@H](C(=O)NCC(=O)O)[NH3+]

InChI 1/C26H42N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(29)16-15-18-25(32)34-2)35-20-21(27)26(33)28-19-24(30)31/h7-8,10-14,17,21-23,29H,3-6,9,15-16,18-20,27H2,1-2H3,(H,28,33)(H,30,31)/f/h27-28H

InChI_3D 1S/C26H42N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(29)16-15-18-25(32)34-2)35-20-21(27)26(33)28-19-24(30)31/h7-8,10-14,17,21-23,29H,3-6,9,15-16,18-20,27H2,1-2H3,(H,28,33)(H,30,31)/p+1/b8-7-,11-10-,13-12-,17-14-/t21-,22+,23-/m1/s1

AuxInfo 1/1/N:12,13,18,21,19,15,8,7,14,5,3,1,2,4,20,22,6,16,17,23,25,26,24,11,10,9,27,28,33,31,32,30,29,34,35/E:(30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;s5s7;s8;s10;s11;s12;s15;s16;s18s19;s20;;s6;s9s23;s22s24;s25;s9s17;d9;d10;d11;s11;s26;s10s13;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s33;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,0,0;-1,3.4641,0;-.5,4.3301,0;-4,-3,0;-8,0,0;-6.5,-3.866,0;4.5,4.3301,0;-9.5,-.866,0;-.5,2.5981,0;.5,4.3301,0;-7,0,0;-5.5,-3.866,0;3.5,4.3301,0;1.5,4.3301,0;-6,0,0;2.5,4.3301,0;-5,0,0;-3,-2,0;-3,0,0;-3,-3,0;-4,0,0;-3,-4,0;-4.5,-3.866,0;-4.5,-2.134,0;-8.5,.866,0;-7,-3,0;-7,-4.7321,0;-4,1,0;-8.5,-.866,0;-3,-1,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-1.299,0;.5,1.7321,0;-1.75,.433,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-9.5,-1.366,0;-9.5,-.366,0;-10,-.866,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;-7,.5,0;-7,-.5,0;-5.5,-3.366,0;-5.5,-4.366,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-6,.5,0;-6,-.5,0;2.5,4.8301,0;2.5,3.8301,0;-5,.5,0;-5,-.5,0;-3.5,-2,0;-2.5,-2,0;-3,.5,0;-2.5,-3,0;-4,-.5,0;-2.5,-4,0;-3.5,-4,0;-4.25,-4.299,0;-4.433,1.25,0;-3,-4.5,0;

Duplicates ChEBI184064_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.sdf

Formula	C₂₆H₄₂N₂O₆S
MW	510.69
InChIKey	PVGJCQKBOXAJIF-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	24
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.35
logP	3.1898
PSA	165.87
MR	143.976
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.26437
PM7_Total_Energy_ev	-6080.18322
PM7_Electronic_Energy_ev	-63658.58096
PM7_Dipole_Debye	7.51611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	452.98
PM7_COSMO_Volue_cubic_ang	682
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.1298714989626557
OPENEYE_Name	2-[[(2~{S})-2-azaniumyl-3-[(1~{R},2~{Z},4~{Z},6~{Z},9~{Z})-1-[(1~{S})-1-hydroxy-5-methoxy-5-oxo-pentyl]pentadeca-2,4,6,9-tetraenyl]sulfanyl-propanoyl]amino]acetate
SMILES	C(=CC=CC(C(CCCC(=O)OC)O)SCC(C(=O)NCC(=O)[O-])[NH3+])C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC=C/C=C[C@H]([C@H](CCCC(=O)OC)O)SC[C@H](C(=O)NCC(=O)O)[NH3+]
InChI	1/C26H42N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(29)16-15-18-25(32)34-2)35-20-21(27)26(33)28-19-24(30)31/h7-8,10-14,17,21-23,29H,3-6,9,15-16,18-20,27H2,1-2H3,(H,28,33)(H,30,31)/f/h27-28H
InChI_3D	1S/C26H42N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(29)16-15-18-25(32)34-2)35-20-21(27)26(33)28-19-24(30)31/h7-8,10-14,17,21-23,29H,3-6,9,15-16,18-20,27H2,1-2H3,(H,28,33)(H,30,31)/p+1/b8-7-,11-10-,13-12-,17-14-/t21-,22+,23-/m1/s1
AuxInfo	1/1/N:12,13,18,21,19,15,8,7,14,5,3,1,2,4,20,22,6,16,17,23,25,26,24,11,10,9,27,28,33,31,32,30,29,34,35/E:(30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;s5s7;s8;s10;s11;s12;s15;s16;s18s19;s20;;s6;s9s23;s22s24;s25;s9s17;d9;d10;d11;s11;s26;s10s13;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s28;s33;s27;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,0,0;-1,3.4641,0;-.5,4.3301,0;-4,-3,0;-8,0,0;-6.5,-3.866,0;4.5,4.3301,0;-9.5,-.866,0;-.5,2.5981,0;.5,4.3301,0;-7,0,0;-5.5,-3.866,0;3.5,4.3301,0;1.5,4.3301,0;-6,0,0;2.5,4.3301,0;-5,0,0;-3,-2,0;-3,0,0;-3,-3,0;-4,0,0;-3,-4,0;-4.5,-3.866,0;-4.5,-2.134,0;-8.5,.866,0;-7,-3,0;-7,-4.7321,0;-4,1,0;-8.5,-.866,0;-3,-1,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-1.299,0;.5,1.7321,0;-1.75,.433,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-9.5,-1.366,0;-9.5,-.366,0;-10,-.866,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;-7,.5,0;-7,-.5,0;-5.5,-3.366,0;-5.5,-4.366,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-6,.5,0;-6,-.5,0;2.5,4.8301,0;2.5,3.8301,0;-5,.5,0;-5,-.5,0;-3.5,-2,0;-2.5,-2,0;-3,.5,0;-2.5,-3,0;-4,-.5,0;-2.5,-4,0;-3.5,-4,0;-4.25,-4.299,0;-4.433,1.25,0;-3,-4.5,0;
Duplicates	ChEBI184064_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p7.sdf