CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36222_p7 (11770)

Formula C₂₃H₃₆NO₆S

MW 454.6

InChIKey KVXVULITEYDTNN-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 22

Unbranched_Chain 8

Chiral_Centers 4

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 1.66

logP 2.5651

PSA 168

MR 128.202

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.12594

PM7_Total_Energy_ev -5448.18974

PM7_Electronic_Energy_ev -46324.86254

PM7_Dipole_Debye 22.85745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.068

PM7_LUMO_Energy_ev 1.173

PM7_COSMO_Area_square_ang 499.61

PM7_COSMO_Volue_cubic_ang 584.25

PM7_Electron_Affinity_ev -1.173

PM7_Ionization_Energy_ev 6.068

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -2.4475

PM7_Electronigativity_ev 2.4475

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 0.8272691962436127

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate

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

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

InChI 1/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H36NO6S/h24H/q-1

InChI_3D 1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p+1/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1

AuxInfo 1/1/N:11,13,15,1,2,3,4,16,5,6,14,17,7,18,8,12,19,20,22,23,21,9,10,24,29,30,25,27,26,28,31/E:(27,28)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;s9;s11;s12;s13;s15;s16;s14;;s7s17;s8;s10s19;s18s21;s22;d9;d10;s9;s10;s20;s23;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s29;s30;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;7.5,-2.5981,0;3.5,-5.5981,0;2.5,7.7942,0;6.5,-2.5981,0;2,6.9282,0;5.5,-2.5981,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;4.5,-2.5981,0;2.5,-4.5981,0;0,3.4641,0;2.5,-2.5981,0;2.5,-5.5981,0;3.5,-2.5981,0;2.5,-6.5981,0;8,-1.7321,0;4,-4.7321,0;8,-3.4641,0;4,-6.4641,0;-.866,3.9641,0;3.5,-1.5981,0;2.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1,2.5981,0;1.25,-3.0311,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;6.5,-2.0981,0;6.5,-3.0981,0;2.433,6.6782,0;1.567,7.1782,0;5.5,-2.0981,0;5.5,-3.0981,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;4.5,-2.0981,0;4.5,-3.0981,0;3,-4.5981,0;2,-4.5981,0;.433,3.2141,0;2.5,-2.0981,0;2,-5.5981,0;3.5,-3.0981,0;2,-6.5981,0;3,-6.5981,0;-1.299,3.7141,0;3.933,-1.3481,0;2.5,-7.0981,0;

Duplicates ChEBI36222_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.sdf

Formula	C₂₃H₃₆NO₆S
MW	454.6
InChIKey	KVXVULITEYDTNN-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	22
Unbranched_Chain	8
Chiral_Centers	4
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	1.66
logP	2.5651
PSA	168
MR	128.202
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.12594
PM7_Total_Energy_ev	-5448.18974
PM7_Electronic_Energy_ev	-46324.86254
PM7_Dipole_Debye	22.85745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.068
PM7_LUMO_Energy_ev	1.173
PM7_COSMO_Area_square_ang	499.61
PM7_COSMO_Volue_cubic_ang	584.25
PM7_Electron_Affinity_ev	-1.173
PM7_Ionization_Energy_ev	6.068
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-2.4475
PM7_Electronigativity_ev	2.4475
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	0.8272691962436127
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoate
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)[NH3+])O
InChI	1/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p-1/fC23H36NO6S/h24H/q-1
InChI_3D	1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p+1/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1
AuxInfo	1/1/N:11,13,15,1,2,3,4,16,5,6,14,17,7,18,8,12,19,20,22,23,21,9,10,24,29,30,25,27,26,28,31/E:(27,28)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;s9;s11;s12;s13;s15;s16;s14;;s7s17;s8;s10s19;s18s21;s22;d9;d10;s9;s10;s20;s23;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s29;s30;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;7.5,-2.5981,0;3.5,-5.5981,0;2.5,7.7942,0;6.5,-2.5981,0;2,6.9282,0;5.5,-2.5981,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;4.5,-2.5981,0;2.5,-4.5981,0;0,3.4641,0;2.5,-2.5981,0;2.5,-5.5981,0;3.5,-2.5981,0;2.5,-6.5981,0;8,-1.7321,0;4,-4.7321,0;8,-3.4641,0;4,-6.4641,0;-.866,3.9641,0;3.5,-1.5981,0;2.5,-3.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1,2.5981,0;1.25,-3.0311,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;6.5,-2.0981,0;6.5,-3.0981,0;2.433,6.6782,0;1.567,7.1782,0;5.5,-2.0981,0;5.5,-3.0981,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;4.5,-2.0981,0;4.5,-3.0981,0;3,-4.5981,0;2,-4.5981,0;.433,3.2141,0;2.5,-2.0981,0;2,-5.5981,0;3.5,-3.0981,0;2,-6.5981,0;3,-6.5981,0;-1.299,3.7141,0;3.933,-1.3481,0;2.5,-7.0981,0;
Duplicates	ChEBI36222_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p7.sdf