CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27491_p7 (7638)

Formula C₂₈H₄₂N₂O₈S

MW 566.71

InChIKey PYSODLWHFWCFLV-QKMPJVNXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 28

Unbranched_Chain 14

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.58

logP 3.3348

PSA 214.17

MR 155.849

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.87568

PM7_Total_Energy_ev -6921.33749

PM7_Electronic_Energy_ev -67077.61934

PM7_Dipole_Debye 24.84442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.458

PM7_LUMO_Energy_ev 2.966

PM7_COSMO_Area_square_ang 566.22

PM7_COSMO_Volue_cubic_ang 730.44

PM7_Electron_Affinity_ev -2.966

PM7_Ionization_Energy_ev 3.458

PM7_Energy_Gap_ev 6.424

PM7_Global_Hardness_ev 3.212

PM7_Global_Softness_ev 0.31133250311332505

PM7_Chemical_Potential_ev -0.246

PM7_Electronigativity_ev 0.246

PM7_Back_Donation_Energy_ev -0.803

PM7_Electrophilicity_ev 0.009420298879202989

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-2-carboxylato-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate

SMILES C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-2/fC28H42N2O8S/h29-30H/q-2

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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;-2.134,-6.2321,0;-8,-1.7321,0;-3.134,-9.2321,0;-4,-4.7321,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-2.134,-7.2321,0;-7,-1.7321,0;3.5,4.3301,0;1.5,4.3301,0;-2.134,-8.2321,0;-6,-1.7321,0;2.5,4.3301,0;-5,-1.7321,0;-3,-3.7321,0;-3,-1.7321,0;-2.134,-9.2321,0;-3,-4.7321,0;-4,-1.7321,0;-2.134,-10.2321,0;-3,-5.7321,0;-1.2679,-5.7321,0;-8.5,-.866,0;-3.634,-8.366,0;-4.5,-5.5981,0;-8.5,-2.5981,0;-3.634,-10.0981,0;-4.5,-3.866,0;-4,-.7321,0;-3,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-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;-1.634,-7.2321,0;-2.634,-7.2321,0;-7,-1.2321,0;-7,-2.2321,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-1.634,-8.2321,0;-2.634,-8.2321,0;-6,-1.2321,0;-6,-2.2321,0;2.5,4.8301,0;2.5,3.8301,0;-5,-1.2321,0;-5,-2.2321,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-1.2321,0;-1.634,-9.2321,0;-2.5,-4.7321,0;-4,-2.2321,0;-1.634,-10.2321,0;-2.634,-10.2321,0;-3.433,-5.9821,0;-4.433,-.4821,0;-2.134,-10.7321,0;

Duplicates ChEBI27491_p7;ChEBI133618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.sdf

Formula	C₂₈H₄₂N₂O₈S
MW	566.71
InChIKey	PYSODLWHFWCFLV-QKMPJVNXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	28
Unbranched_Chain	14
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.58
logP	3.3348
PSA	214.17
MR	155.849
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.87568
PM7_Total_Energy_ev	-6921.33749
PM7_Electronic_Energy_ev	-67077.61934
PM7_Dipole_Debye	24.84442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.458
PM7_LUMO_Energy_ev	2.966
PM7_COSMO_Area_square_ang	566.22
PM7_COSMO_Volue_cubic_ang	730.44
PM7_Electron_Affinity_ev	-2.966
PM7_Ionization_Energy_ev	3.458
PM7_Energy_Gap_ev	6.424
PM7_Global_Hardness_ev	3.212
PM7_Global_Softness_ev	0.31133250311332505
PM7_Chemical_Potential_ev	-0.246
PM7_Electronigativity_ev	0.246
PM7_Back_Donation_Energy_ev	-0.803
PM7_Electrophilicity_ev	0.009420298879202989
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-2-carboxylato-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate
SMILES	C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-2/fC28H42N2O8S/h29-30H/q-2
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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s29;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;-2.134,-6.2321,0;-8,-1.7321,0;-3.134,-9.2321,0;-4,-4.7321,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-2.134,-7.2321,0;-7,-1.7321,0;3.5,4.3301,0;1.5,4.3301,0;-2.134,-8.2321,0;-6,-1.7321,0;2.5,4.3301,0;-5,-1.7321,0;-3,-3.7321,0;-3,-1.7321,0;-2.134,-9.2321,0;-3,-4.7321,0;-4,-1.7321,0;-2.134,-10.2321,0;-3,-5.7321,0;-1.2679,-5.7321,0;-8.5,-.866,0;-3.634,-8.366,0;-4.5,-5.5981,0;-8.5,-2.5981,0;-3.634,-10.0981,0;-4.5,-3.866,0;-4,-.7321,0;-3,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-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;-1.634,-7.2321,0;-2.634,-7.2321,0;-7,-1.2321,0;-7,-2.2321,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-1.634,-8.2321,0;-2.634,-8.2321,0;-6,-1.2321,0;-6,-2.2321,0;2.5,4.8301,0;2.5,3.8301,0;-5,-1.2321,0;-5,-2.2321,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-1.2321,0;-1.634,-9.2321,0;-2.5,-4.7321,0;-4,-2.2321,0;-1.634,-10.2321,0;-2.634,-10.2321,0;-3.433,-5.9821,0;-4.433,-.4821,0;-2.134,-10.7321,0;
Duplicates	ChEBI27491_p7;ChEBI133618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27491_p7.sdf