CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36222_p0 (11769)

Formula C₂₃H₃₇NO₆S

MW 455.61

InChIKey KVXVULITEYDTNN-CATZCVBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 3.9822

PSA 166.38

MR 126.945

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.01834

PM7_Total_Energy_ev -5459.37954

PM7_Electronic_Energy_ev -44849.67491

PM7_Dipole_Debye 4.18361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 530.04

PM7_COSMO_Volue_cubic_ang 594.12

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 2.758931788931789

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoic acid

SMILES C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N

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)N)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)/f/h27,29H

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)/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:11,13,15,1,2,3,4,16,5,6,14,17,7,18,8,12,19,20,22,23,21,9,10,24,29,30,27,25,28,26,31/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;-6,-6.9282,0;-6.9641,-.5981,0;2.5,7.7942,0;-5.5,-6.0622,0;2,6.9282,0;-5,-5.1962,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-4.5,-4.3301,0;-5.2321,-1.5981,0;0,3.4641,0;-3.5,-2.5981,0;-6.0981,-1.0981,0;-4,-3.4641,0;-6.5981,-1.9641,0;-5.5,-7.7942,0;-7.8301,-1.0981,0;-7,-6.9282,0;-6.9641,.4019,0;-.866,3.9641,0;-3.134,-3.9641,0;-4.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-1,2.5981,0;-3.25,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-5.067,-6.3122,0;-5.933,-5.8122,0;2.433,6.6782,0;1.567,7.1782,0;-4.567,-5.4462,0;-5.433,-4.9462,0;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;-4.067,-4.5801,0;-4.933,-4.0801,0;-5.4821,-2.0311,0;-4.9821,-1.1651,0;.433,3.2141,0;-3.067,-2.8481,0;-5.8481,-.6651,0;-4.433,-3.2141,0;-7.0981,-1.9641,0;-6.3481,-2.3971,0;-7.25,-7.3612,0;-7.3971,.6519,0;-1.299,3.7141,0;-3.134,-4.4641,0;

Duplicates ChEBI36222_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.sdf

Formula	C₂₃H₃₇NO₆S
MW	455.61
InChIKey	KVXVULITEYDTNN-CATZCVBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	3.9822
PSA	166.38
MR	126.945
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.01834
PM7_Total_Energy_ev	-5459.37954
PM7_Electronic_Energy_ev	-44849.67491
PM7_Dipole_Debye	4.18361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	530.04
PM7_COSMO_Volue_cubic_ang	594.12
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	2.758931788931789
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5,15-dihydroxy-icosa-7,9,11,13-tetraenoic acid
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N
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)N)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)/f/h27,29H
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)/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:11,13,15,1,2,3,4,16,5,6,14,17,7,18,8,12,19,20,22,23,21,9,10,24,29,30,27,25,28,26,31/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-2,-1.7321,0;-.5,2.5981,0;-3,-1.7321,0;-6,-6.9282,0;-6.9641,-.5981,0;2.5,7.7942,0;-5.5,-6.0622,0;2,6.9282,0;-5,-5.1962,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-4.5,-4.3301,0;-5.2321,-1.5981,0;0,3.4641,0;-3.5,-2.5981,0;-6.0981,-1.0981,0;-4,-3.4641,0;-6.5981,-1.9641,0;-5.5,-7.7942,0;-7.8301,-1.0981,0;-7,-6.9282,0;-6.9641,.4019,0;-.866,3.9641,0;-3.134,-3.9641,0;-4.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.5,1.7321,0;-1.75,-2.1651,0;-1,2.5981,0;-3.25,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-5.067,-6.3122,0;-5.933,-5.8122,0;2.433,6.6782,0;1.567,7.1782,0;-4.567,-5.4462,0;-5.433,-4.9462,0;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;-4.067,-4.5801,0;-4.933,-4.0801,0;-5.4821,-2.0311,0;-4.9821,-1.1651,0;.433,3.2141,0;-3.067,-2.8481,0;-5.8481,-.6651,0;-4.433,-3.2141,0;-7.0981,-1.9641,0;-6.3481,-2.3971,0;-7.25,-7.3612,0;-7.3971,.6519,0;-1.299,3.7141,0;-3.134,-4.4641,0;
Duplicates	ChEBI36222_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36222_p0.sdf