CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7210_s0 (3256)

Formula C₂₅H₃₉NO₆S

MW 481.65

InChIKey BGGYAYMMFYBWEX-WBVNXXHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 23

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.8794

PSA 149.23

MR 135.691

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.99549

PM7_Total_Energy_ev -5732.7003

PM7_Electronic_Energy_ev -53551.35139

PM7_Dipole_Debye 2.6151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 497.62

PM7_COSMO_Volue_cubic_ang 643.3

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.6685863044012788

OPENEYE_Name (5~{R},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-acetamido-2-carboxy-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

SMILES C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C)C=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC=CC=C[C@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)C

InChI 1/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/f/h26,29,31H

InChI_3D 1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22+,23+/m0/s1

AuxInfo 1/1/N:13,12,17,20,18,15,8,7,14,5,3,1,2,4,19,21,6,16,22,9,24,25,23,10,11,26,27,32,28,30,29,31,33/E:(29,30)(31,32)/F:13,12,17,20,18,15,8,7,14,5,3,1,2,4,19,21,6,16,22,9,24,25,23,10,11,26,27,32,30,28,31,29,33/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s9;;s5s7;s8;s10;s13;s15;s16;s17s18;s19;;s6;s11s22;s21s23;s9s24;d9;d10;d11;s10;s11;s25;s22s23;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;s24;s25;s26;s30;s31;s32;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;5.8301,-1.0981,0;4,-6.9282,0;3.5981,-.2321,0;6.6962,-.5981,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;3.5,-6.0622,0;3.5,4.3301,0;1.5,4.3301,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;4.0981,-1.0981,0;2,-3.4641,0;4.9641,-.5981,0;5.8301,-2.0981,0;3.5,-7.7942,0;2.5981,-.2321,0;5,-6.9282,0;4.0981,.634,0;1.134,-3.9641,0;2.366,-2.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.5,3.4641,0;-.75,4.7631,0;6.9462,-1.0311,0;6.4462,-.1651,0;7.1292,-.3481,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;3.067,-6.3122,0;3.933,-5.8122,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;2.567,-5.4462,0;3.433,-4.9462,0;2.5,4.8301,0;2.5,3.8301,0;2.067,-4.5801,0;2.933,-4.0801,0;3.4821,-2.0311,0;2.9821,-1.1651,0;1.067,-2.8481,0;4.3481,-1.5311,0;2.433,-3.2141,0;4.9641,-.0981,0;5.25,-7.3612,0;3.8481,1.067,0;1.134,-4.4641,0;

Duplicates ChEBI7210_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.sdf

Formula	C₂₅H₃₉NO₆S
MW	481.65
InChIKey	BGGYAYMMFYBWEX-WBVNXXHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	23
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.8794
PSA	149.23
MR	135.691
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.99549
PM7_Total_Energy_ev	-5732.7003
PM7_Electronic_Energy_ev	-53551.35139
PM7_Dipole_Debye	2.6151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	497.62
PM7_COSMO_Volue_cubic_ang	643.3
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.6685863044012788
OPENEYE_Name	(5~{R},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-acetamido-2-carboxy-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid
SMILES	C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C)C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC=CC=C[C@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)NC(=O)C
InChI	1/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/f/h26,29,31H
InChI_3D	1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22+,23+/m0/s1
AuxInfo	1/1/N:13,12,17,20,18,15,8,7,14,5,3,1,2,4,19,21,6,16,22,9,24,25,23,10,11,26,27,32,28,30,29,31,33/E:(29,30)(31,32)/F:13,12,17,20,18,15,8,7,14,5,3,1,2,4,19,21,6,16,22,9,24,25,23,10,11,26,27,32,30,28,31,29,33/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s9;;s5s7;s8;s10;s13;s15;s16;s17s18;s19;;s6;s11s22;s21s23;s9s24;d9;d10;d11;s10;s11;s25;s22s23;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;s24;s25;s26;s30;s31;s32;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;5.8301,-1.0981,0;4,-6.9282,0;3.5981,-.2321,0;6.6962,-.5981,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;3.5,-6.0622,0;3.5,4.3301,0;1.5,4.3301,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;4.0981,-1.0981,0;2,-3.4641,0;4.9641,-.5981,0;5.8301,-2.0981,0;3.5,-7.7942,0;2.5981,-.2321,0;5,-6.9282,0;4.0981,.634,0;1.134,-3.9641,0;2.366,-2.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.5,3.4641,0;-.75,4.7631,0;6.9462,-1.0311,0;6.4462,-.1651,0;7.1292,-.3481,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;3.067,-6.3122,0;3.933,-5.8122,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;2.567,-5.4462,0;3.433,-4.9462,0;2.5,4.8301,0;2.5,3.8301,0;2.067,-4.5801,0;2.933,-4.0801,0;3.4821,-2.0311,0;2.9821,-1.1651,0;1.067,-2.8481,0;4.3481,-1.5311,0;2.433,-3.2141,0;4.9641,-.0981,0;5.25,-7.3612,0;3.8481,1.067,0;1.134,-4.4641,0;
Duplicates	ChEBI7210_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7210_s0.sdf