CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27491_p0 (7637)

Formula C₂₈H₄₄N₂O₈S

MW 568.72

InChIKey PYSODLWHFWCFLV-CVBNBSLONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 28

Unbranched_Chain 14

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -0.55

logP 4.7519

PSA 212.55

MR 154.591

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.46605

PM7_Total_Energy_ev -6945.98792

PM7_Electronic_Energy_ev -70828.28465

PM7_Dipole_Debye 3.03125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 543.48

PM7_COSMO_Volue_cubic_ang 721.66

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.577345115681234

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-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)CCC(C(=O)O)N)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)CC[C@@H](C(=O)O)N

InChI 1/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/f/h30,33,35,37H

InChI_3D 1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1

AuxInfo 1/1/N:13,18,22,19,15,8,7,14,5,3,1,2,4,21,23,6,17,20,16,24,26,27,28,25,9,10,11,12,29,30,38,31,32,35,33,36,34,37,39/E:(33,34)(35,36)(37,38)/F:13,18,22,19,15,8,7,14,5,3,1,2,4,21,23,6,17,20,16,24,26,27,28,25,9,10,11,12,29,30,38,31,35,32,36,33,37,34,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;s5s7;s8;s9;s10;s13;s15;s16;s17;s18s19;s21;;s6;s11s20;s12s24;s23s25;s26;s9s27;d9;d10;d11;d12;s10;s11;s12;s28;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s35;s36;s37;s38;/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;4.9641,.4019,0;4,-6.9282,0;7.0622,2.7679,0;4.5981,-1.9641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;5.8301,.9019,0;3.5,-6.0622,0;3.5,4.3301,0;1.5,4.3301,0;6.6962,1.4019,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;7.5622,1.9019,0;4.0981,-1.0981,0;2,-3.4641,0;8.4282,2.4019,0;4.9641,-.5981,0;4.0981,.9019,0;3.5,-7.7942,0;7.5622,3.634,0;4.0981,-2.8301,0;5,-6.9282,0;6.0622,2.7679,0;5.5981,-1.9641,0;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;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;5.5801,1.3349,0;6.0801,.4689,0;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;6.4462,1.8349,0;6.9462,.9689,0;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;7.8122,1.4689,0;3.8481,-.6651,0;2.433,-3.2141,0;8.4282,2.9019,0;8.8612,2.1519,0;5.3971,-.8481,0;5.25,-7.3612,0;5.8122,3.201,0;5.8481,-2.3971,0;1.134,-4.4641,0;

Duplicates ChEBI27491_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.sdf

Formula	C₂₈H₄₄N₂O₈S
MW	568.72
InChIKey	PYSODLWHFWCFLV-CVBNBSLONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	28
Unbranched_Chain	14
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-0.55
logP	4.7519
PSA	212.55
MR	154.591
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.46605
PM7_Total_Energy_ev	-6945.98792
PM7_Electronic_Energy_ev	-70828.28465
PM7_Dipole_Debye	3.03125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	543.48
PM7_COSMO_Volue_cubic_ang	721.66
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.577345115681234
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-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)CCC(C(=O)O)N)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)CC[C@@H](C(=O)O)N
InChI	1/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/f/h30,33,35,37H
InChI_3D	1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1
AuxInfo	1/1/N:13,18,22,19,15,8,7,14,5,3,1,2,4,21,23,6,17,20,16,24,26,27,28,25,9,10,11,12,29,30,38,31,32,35,33,36,34,37,39/E:(33,34)(35,36)(37,38)/F:13,18,22,19,15,8,7,14,5,3,1,2,4,21,23,6,17,20,16,24,26,27,28,25,9,10,11,12,29,30,38,31,35,32,36,33,37,34,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;s5s7;s8;s9;s10;s13;s15;s16;s17;s18s19;s21;;s6;s11s20;s12s24;s23s25;s26;s9s27;d9;d10;d11;d12;s10;s11;s12;s28;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s35;s36;s37;s38;/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;4.9641,.4019,0;4,-6.9282,0;7.0622,2.7679,0;4.5981,-1.9641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;5.8301,.9019,0;3.5,-6.0622,0;3.5,4.3301,0;1.5,4.3301,0;6.6962,1.4019,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;7.5622,1.9019,0;4.0981,-1.0981,0;2,-3.4641,0;8.4282,2.4019,0;4.9641,-.5981,0;4.0981,.9019,0;3.5,-7.7942,0;7.5622,3.634,0;4.0981,-2.8301,0;5,-6.9282,0;6.0622,2.7679,0;5.5981,-1.9641,0;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;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;5.5801,1.3349,0;6.0801,.4689,0;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;6.4462,1.8349,0;6.9462,.9689,0;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;7.8122,1.4689,0;3.8481,-.6651,0;2.433,-3.2141,0;8.4282,2.9019,0;8.8612,2.1519,0;5.3971,-.8481,0;5.25,-7.3612,0;5.8122,3.201,0;5.8481,-2.3971,0;1.134,-4.4641,0;
Duplicates	ChEBI27491_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p0.sdf