CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28700_p7 (8353)

Formula C₂₃H₃₆NO₆S

MW 454.6

InChIKey BJRMBXPQAMDCMG-JLBCODNENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 23

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 2.5667

PSA 168

MR 128.202

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.54265

PM7_Total_Energy_ev -5446.63152

PM7_Electronic_Energy_ev -48091.4721

PM7_Dipole_Debye 18.7323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.851

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 480.84

PM7_COSMO_Volue_cubic_ang 593.91

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 4.851

PM7_Energy_Gap_ev 5.64

PM7_Global_Hardness_ev 2.82

PM7_Global_Softness_ev 0.3546099290780142

PM7_Chemical_Potential_ev -2.031

PM7_Electronigativity_ev 2.031

PM7_Back_Donation_Energy_ev -0.705

PM7_Electrophilicity_ev 0.7313760638297873

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-5,20-dihydroxy-icosa-7,9,11,14-tetraenoate

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

Canonical_SMILES OCCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)[NH3+]

InChI 1/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/fC23H36NO6S/h24H/q-1

InChI_3D 1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p+1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1

AuxInfo 1/1/N:11,7,5,8,3,12,1,14,2,16,4,17,15,18,6,13,19,20,22,23,21,9,10,24,29,30,25,27,26,28,31/E:(27,28)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5s7;s8;s9;s12;s13;s14;s16;s15;s17;;s6;s10s20;s18s21;s22;d9;d10;s9;s10;s19;s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s29;s30;s24;/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;-8,-1.732,0;-4,1.2679,0;-.5,2.5981,0;-1,5.1962,0;-7,-1.7321,0;-1.5,6.0622,0;-6,-1.7321,0;-2,6.9282,0;-2.5,7.7942,0;-5,-1.7321,0;-3,8.6603,0;-3,.2679,0;-3,-1.7321,0;-3,1.2679,0;-4,-1.7321,0;-3,2.2679,0;-8.5,-2.5981,0;-4.5,.4019,0;-8.5,-.866,0;-4.5,2.134,0;-3.5,9.5263,0;-4,-2.7321,0;-3,-.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;0,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-7,-2.2321,0;-7,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6,-2.2321,0;-6,-1.2321,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;-5,-2.2321,0;-5,-1.2321,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.5,.2679,0;-2.5,.2679,0;-3,-2.2321,0;-2.5,1.2679,0;-4,-1.2321,0;-2.5,2.2679,0;-3.5,2.2679,0;-4,9.5263,0;-4.433,-2.9821,0;-3,2.7679,0;

Duplicates ChEBI28700_p7;ChEBI58584

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.sdf

Formula	C₂₃H₃₆NO₆S
MW	454.6
InChIKey	BJRMBXPQAMDCMG-JLBCODNENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	23
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	2.5667
PSA	168
MR	128.202
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.54265
PM7_Total_Energy_ev	-5446.63152
PM7_Electronic_Energy_ev	-48091.4721
PM7_Dipole_Debye	18.7323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.851
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	480.84
PM7_COSMO_Volue_cubic_ang	593.91
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	4.851
PM7_Energy_Gap_ev	5.64
PM7_Global_Hardness_ev	2.82
PM7_Global_Softness_ev	0.3546099290780142
PM7_Chemical_Potential_ev	-2.031
PM7_Electronigativity_ev	2.031
PM7_Back_Donation_Energy_ev	-0.705
PM7_Electrophilicity_ev	0.7313760638297873
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-5,20-dihydroxy-icosa-7,9,11,14-tetraenoate
SMILES	C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])[NH3+])C=CCC=CCCCCCO
Canonical_SMILES	OCCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)[NH3+]
InChI	1/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/fC23H36NO6S/h24H/q-1
InChI_3D	1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p+1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
AuxInfo	1/1/N:11,7,5,8,3,12,1,14,2,16,4,17,15,18,6,13,19,20,22,23,21,9,10,24,29,30,25,27,26,28,31/E:(27,28)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5s7;s8;s9;s12;s13;s14;s16;s15;s17;;s6;s10s20;s18s21;s22;d9;d10;s9;s10;s19;s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s29;s30;s24;/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;-8,-1.732,0;-4,1.2679,0;-.5,2.5981,0;-1,5.1962,0;-7,-1.7321,0;-1.5,6.0622,0;-6,-1.7321,0;-2,6.9282,0;-2.5,7.7942,0;-5,-1.7321,0;-3,8.6603,0;-3,.2679,0;-3,-1.7321,0;-3,1.2679,0;-4,-1.7321,0;-3,2.2679,0;-8.5,-2.5981,0;-4.5,.4019,0;-8.5,-.866,0;-4.5,2.134,0;-3.5,9.5263,0;-4,-2.7321,0;-3,-.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;0,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;-7,-2.2321,0;-7,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6,-2.2321,0;-6,-1.2321,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;-5,-2.2321,0;-5,-1.2321,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.5,.2679,0;-2.5,.2679,0;-3,-2.2321,0;-2.5,1.2679,0;-4,-1.2321,0;-2.5,2.2679,0;-3.5,2.2679,0;-4,9.5263,0;-4.433,-2.9821,0;-3,2.7679,0;
Duplicates	ChEBI28700_p7;ChEBI58584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p7.sdf