CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10613_s0_p0 (4770)

Formula C₂₅H₃₇NO₈S

MW 511.63

InChIKey CDLXVLKWNIXANF-IABRQRLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 3.9441

PSA 186.53

MR 137.463

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.99216

PM7_Total_Energy_ev -6296.67953

PM7_Electronic_Energy_ev -59051.81147

PM7_Dipole_Debye 3.89524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 503.68

PM7_COSMO_Volue_cubic_ang 643.89

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.525086875986882

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

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)/f/h26,29,31,33H

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:13,14,5,7,3,8,1,15,2,18,4,19,20,21,6,16,17,22,9,24,25,23,10,11,12,26,27,34,31,28,32,29,33,30,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/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;-3,8.6603,0;4,-6.9282,0;3.5981,-.2321,0;6.6962,-.5981,0;-.5,2.5981,0;-1,5.1962,0;-2.5,7.7942,0;3.5,-6.0622,0;-1.5,6.0622,0;-2,6.9282,0;3,-5.1962,0;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;-2.5,9.5263,0;3.5,-7.7942,0;2.5981,-.2321,0;-4,8.6603,0;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;0,4.3301,0;6.9462,-1.0311,0;6.4462,-.1651,0;7.1292,-.3481,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-2.067,8.0442,0;-2.933,7.5442,0;3.067,-6.3122,0;3.933,-5.8122,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,7.1782,0;-2.433,6.6782,0;2.567,-5.4462,0;3.433,-4.9462,0;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;-4.25,9.0933,0;5.25,-7.3612,0;3.8481,1.067,0;1.134,-4.4641,0;

Duplicates ChEBI10613_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.sdf

Formula	C₂₅H₃₇NO₈S
MW	511.63
InChIKey	CDLXVLKWNIXANF-IABRQRLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	3.9441
PSA	186.53
MR	137.463
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.99216
PM7_Total_Energy_ev	-6296.67953
PM7_Electronic_Energy_ev	-59051.81147
PM7_Dipole_Debye	3.89524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	503.68
PM7_COSMO_Volue_cubic_ang	643.89
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.525086875986882
OPENEYE_Name	(6~{Z},9~{Z},11~{E},13~{E},15~{R},16~{R})-15-[(2~{R})-2-acetamido-2-carboxy-ethyl]sulfanyl-16-hydroxy-icosa-6,9,11,13-tetraenedioic acid
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)/f/h26,29,31,33H
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:13,14,5,7,3,8,1,15,2,18,4,19,20,21,6,16,17,22,9,24,25,23,10,11,12,26,27,34,31,28,32,29,33,30,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;s33;s34;/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;-3,8.6603,0;4,-6.9282,0;3.5981,-.2321,0;6.6962,-.5981,0;-.5,2.5981,0;-1,5.1962,0;-2.5,7.7942,0;3.5,-6.0622,0;-1.5,6.0622,0;-2,6.9282,0;3,-5.1962,0;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;-2.5,9.5263,0;3.5,-7.7942,0;2.5981,-.2321,0;-4,8.6603,0;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;0,4.3301,0;6.9462,-1.0311,0;6.4462,-.1651,0;7.1292,-.3481,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-2.067,8.0442,0;-2.933,7.5442,0;3.067,-6.3122,0;3.933,-5.8122,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.567,7.1782,0;-2.433,6.6782,0;2.567,-5.4462,0;3.433,-4.9462,0;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;-4.25,9.0933,0;5.25,-7.3612,0;3.8481,1.067,0;1.134,-4.4641,0;
Duplicates	ChEBI10613_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10613_s0_p0.sdf