CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184064_s0_p0 (98800)

Formula C₂₆H₄₂N₂O₆S

MW 510.69

InChIKey PVGJCQKBOXAJIF-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 76

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.64

logP 4.6069

PSA 164.25

MR 142.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.26078

PM7_Total_Energy_ev -6081.5273

PM7_Electronic_Energy_ev -62638.86644

PM7_Dipole_Debye 6.49376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 467.44

PM7_COSMO_Volue_cubic_ang 697.62

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 2.7156566503965833

OPENEYE_Name 2-[[(2~{S})-2-amino-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]acetic acid

SMILES C(=CC=CC(C(CCCC(=O)OC)O)SCC(C(=O)NCC(=O)O)N)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)N

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/h28,30H

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)/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:12,13,18,21,19,15,8,7,14,5,3,1,2,4,20,22,6,16,17,23,25,26,24,11,10,9,27,28,33,32,31,30,29,34,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;3.4641,-1.4641,0;2.5,-7.7942,0;5.1962,.5359,0;4.5,4.3301,0;4,-8.6603,0;-.5,2.5981,0;.5,4.3301,0;2,-6.9282,0;4.3301,.0359,0;3.5,4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;1.7321,-2.4641,0;0,-3.4641,0;2.5981,-1.9641,0;.5,-4.3301,0;3.0981,-2.8301,0;3.4641,-.4641,0;4.3301,-1.9641,0;2,-8.6603,0;6.0622,.0359,0;5.1962,1.5359,0;-.366,-4.8301,0;3.5,-7.7942,0;.866,-2.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;4.5801,-.3971,0;4.0801,.4689,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;.567,-5.4462,0;1.433,-4.9462,0;1.9821,-2.8971,0;1.4821,-2.0311,0;-.433,-3.7141,0;2.3481,-1.5311,0;.933,-4.0801,0;3.5981,-2.8301,0;2.8481,-3.2631,0;3.0311,-.2141,0;5.6292,1.7859,0;-.366,-5.3301,0;

Duplicates ChEBI184064_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.sdf

Formula	C₂₆H₄₂N₂O₆S
MW	510.69
InChIKey	PVGJCQKBOXAJIF-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	76
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.64
logP	4.6069
PSA	164.25
MR	142.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.26078
PM7_Total_Energy_ev	-6081.5273
PM7_Electronic_Energy_ev	-62638.86644
PM7_Dipole_Debye	6.49376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	467.44
PM7_COSMO_Volue_cubic_ang	697.62
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	2.7156566503965833
OPENEYE_Name	2-[[(2~{S})-2-amino-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]acetic acid
SMILES	C(=CC=CC(C(CCCC(=O)OC)O)SCC(C(=O)NCC(=O)O)N)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)N
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/h28,30H
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)/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:12,13,18,21,19,15,8,7,14,5,3,1,2,4,20,22,6,16,17,23,25,26,24,11,10,9,27,28,33,32,31,30,29,34,35/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;3.4641,-1.4641,0;2.5,-7.7942,0;5.1962,.5359,0;4.5,4.3301,0;4,-8.6603,0;-.5,2.5981,0;.5,4.3301,0;2,-6.9282,0;4.3301,.0359,0;3.5,4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;1.7321,-2.4641,0;0,-3.4641,0;2.5981,-1.9641,0;.5,-4.3301,0;3.0981,-2.8301,0;3.4641,-.4641,0;4.3301,-1.9641,0;2,-8.6603,0;6.0622,.0359,0;5.1962,1.5359,0;-.366,-4.8301,0;3.5,-7.7942,0;.866,-2.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;4.5801,-.3971,0;4.0801,.4689,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;.567,-5.4462,0;1.433,-4.9462,0;1.9821,-2.8971,0;1.4821,-2.0311,0;-.433,-3.7141,0;2.3481,-1.5311,0;.933,-4.0801,0;3.5981,-2.8301,0;2.8481,-3.2631,0;3.0311,-.2141,0;5.6292,1.7859,0;-.366,-5.3301,0;
Duplicates	ChEBI184064_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184064_s0_p0.sdf