CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10613_s0_p7 (4771)

Formula C₂₅H₃₄NO₈S

MW 508.61

InChIKey CDLXVLKWNIXANF-IEMMYURLNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 25

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 3.9441

PSA 186.53

MR 137.463

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.43486

PM7_Total_Energy_ev -6257.66829

PM7_Electronic_Energy_ev -50773.73284

PM7_Dipole_Debye 8.74185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.087

PM7_LUMO_Energy_ev 4.366

PM7_COSMO_Area_square_ang 548.19

PM7_COSMO_Volue_cubic_ang 646.48

PM7_Electron_Affinity_ev -4.366

PM7_Ionization_Energy_ev 2.087

PM7_Energy_Gap_ev 6.453

PM7_Global_Hardness_ev 3.2265

PM7_Global_Softness_ev 0.3099333643266698

PM7_Chemical_Potential_ev 1.1395

PM7_Electronigativity_ev -1.1395

PM7_Back_Donation_Energy_ev -0.806625

PM7_Electrophilicity_ev 0.20121807686347434

OPENEYE_Name (6~{Z},9~{Z},11~{E},13~{E},15~{R},16~{R})-15-[(2~{R})-2-acetamido-2-carboxylato-ethyl]sulfanyl-16-hydroxy-icosa-6,9,11,13-tetraenedioate

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

Canonical_SMILES OC(=O)CCCC/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/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-3/fC25H34NO8S/h26H/q-3

InChI_3D 1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20-,21+,22+/m0/s1

AuxInfo 1/1/N:13,14,5,7,3,8,1,15,2,18,4,19,20,21,6,16,17,22,9,24,25,23,10,11,12,26,27,34,28,31,29,32,30,33,35/E:(29,30)(31,32)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;s9;s5s7;s8;s10;s11;s15;s16s18;s17;s20;;s6;s12s22;s21s23;s9s24;d9;d10;d11;d12;s10;s11;s12;s25;s22s23;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;s24;s25;s26;s34;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;2,1.732,0;2.5,2.5981,0;-2.134,-6.2321,0;7.5,2.5981,0;-8,-1.7321,0;-4,-4.7321,0;-2.134,-7.2321,0;1,1.7321,0;3.5,2.5981,0;6.5,2.5981,0;-7,-1.7321,0;4.5,2.5981,0;5.5,2.5981,0;-6,-1.7321,0;-5,-1.7321,0;-3,-3.7321,0;-3,-1.7321,0;-3,-4.7321,0;-4,-1.7321,0;-3,-5.7321,0;-1.2679,-5.7321,0;8,3.4641,0;-8.5,-.866,0;-4.5,-5.5981,0;8,1.732,0;-8.5,-2.5981,0;-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;-.25,2.1651,0;-1.75,-2.1651,0;2.25,1.299,0;2.25,3.0311,0;-1.634,-7.2321,0;-2.634,-7.2321,0;-2.134,-7.7321,0;1,1.2321,0;1,2.2321,0;3.5,2.0981,0;3.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;-7,-1.2321,0;-7,-2.2321,0;4.5,2.0981,0;4.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;-6,-1.2321,0;-6,-2.2321,0;-5,-1.2321,0;-5,-2.2321,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-1.2321,0;-2.5,-4.7321,0;-4,-2.2321,0;-3.433,-5.9821,0;-4.433,-.4821,0;

Duplicates ChEBI10613_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.sdf

Formula	C₂₅H₃₄NO₈S
MW	508.61
InChIKey	CDLXVLKWNIXANF-IEMMYURLNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	25
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	3.9441
PSA	186.53
MR	137.463
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.43486
PM7_Total_Energy_ev	-6257.66829
PM7_Electronic_Energy_ev	-50773.73284
PM7_Dipole_Debye	8.74185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.087
PM7_LUMO_Energy_ev	4.366
PM7_COSMO_Area_square_ang	548.19
PM7_COSMO_Volue_cubic_ang	646.48
PM7_Electron_Affinity_ev	-4.366
PM7_Ionization_Energy_ev	2.087
PM7_Energy_Gap_ev	6.453
PM7_Global_Hardness_ev	3.2265
PM7_Global_Softness_ev	0.3099333643266698
PM7_Chemical_Potential_ev	1.1395
PM7_Electronigativity_ev	-1.1395
PM7_Back_Donation_Energy_ev	-0.806625
PM7_Electrophilicity_ev	0.20121807686347434
OPENEYE_Name	(6~{Z},9~{Z},11~{E},13~{E},15~{R},16~{R})-15-[(2~{R})-2-acetamido-2-carboxylato-ethyl]sulfanyl-16-hydroxy-icosa-6,9,11,13-tetraenedioate
SMILES	C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])NC(=O)C)C=CCC=CCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCC/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/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-3/fC25H34NO8S/h26H/q-3
InChI_3D	1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20-,21+,22+/m0/s1
AuxInfo	1/1/N:13,14,5,7,3,8,1,15,2,18,4,19,20,21,6,16,17,22,9,24,25,23,10,11,12,26,27,34,28,31,29,32,30,33,35/E:(29,30)(31,32)(33,34)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;s9;s5s7;s8;s10;s11;s15;s16s18;s17;s20;;s6;s12s22;s21s23;s9s24;d9;d10;d11;d12;s10;s11;s12;s25;s22s23;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;s24;s25;s26;s34;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;2,1.732,0;2.5,2.5981,0;-2.134,-6.2321,0;7.5,2.5981,0;-8,-1.7321,0;-4,-4.7321,0;-2.134,-7.2321,0;1,1.7321,0;3.5,2.5981,0;6.5,2.5981,0;-7,-1.7321,0;4.5,2.5981,0;5.5,2.5981,0;-6,-1.7321,0;-5,-1.7321,0;-3,-3.7321,0;-3,-1.7321,0;-3,-4.7321,0;-4,-1.7321,0;-3,-5.7321,0;-1.2679,-5.7321,0;8,3.4641,0;-8.5,-.866,0;-4.5,-5.5981,0;8,1.732,0;-8.5,-2.5981,0;-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;-.25,2.1651,0;-1.75,-2.1651,0;2.25,1.299,0;2.25,3.0311,0;-1.634,-7.2321,0;-2.634,-7.2321,0;-2.134,-7.7321,0;1,1.2321,0;1,2.2321,0;3.5,2.0981,0;3.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;-7,-1.2321,0;-7,-2.2321,0;4.5,2.0981,0;4.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;-6,-1.2321,0;-6,-2.2321,0;-5,-1.2321,0;-5,-2.2321,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-1.2321,0;-2.5,-4.7321,0;-4,-2.2321,0;-3.433,-5.9821,0;-4.433,-.4821,0;
Duplicates	ChEBI10613_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p7.sdf