CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15650_p0 (5055)

Formula C₂₃H₃₇NO₅S

MW 439.61

InChIKey OTZRAYGBFWZKMX-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 5.0114

PSA 146.15

MR 125.783

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.30343

PM7_Total_Energy_ev -5164.05655

PM7_Electronic_Energy_ev -46538.43943

PM7_Dipole_Debye 5.2072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 451.15

PM7_COSMO_Volue_cubic_ang 574.35

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.6140079500978475

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

SMILES C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)C=CCC=CCCCCC

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

InChI 1/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

AuxInfo 1/1/N:11,15,18,16,13,8,7,12,5,3,1,2,4,17,19,6,14,20,22,23,21,9,10,24,29,25,27,26,28,30/E:(26,27)(28,29)/F:11,15,18,16,13,8,7,12,5,3,1,2,4,17,19,6,14,20,22,23,21,9,10,24,29,27,25,28,26,30/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s5s7;s8;s9;s11;s13;s14;s15s16;s17;;s6;s10s20;s19s21;s22;d9;d10;s9;s10;s23;s20s21;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;s20;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;2.5,-7.7942,0;3.4641,-1.4641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;2,-6.9282,0;3.5,4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;1.7321,-2.4641,0;0,-3.4641,0;2.5981,-1.9641,0;.5,-4.3301,0;3.0981,-2.8301,0;2,-8.6603,0;4.3301,-1.9641,0;3.5,-7.7942,0;3.4641,-.4641,0;-.366,-4.8301,0;.866,-2.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;.567,-5.4462,0;1.433,-4.9462,0;1.9821,-2.8971,0;1.4821,-2.0311,0;-.433,-3.7141,0;2.3481,-1.5311,0;.933,-4.0801,0;3.5981,-2.8301,0;2.8481,-3.2631,0;3.75,-8.2272,0;3.8971,-.2141,0;-.366,-5.3301,0;

Duplicates ChEBI15650_p0;ChEBI72779_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.sdf

Formula	C₂₃H₃₇NO₅S
MW	439.61
InChIKey	OTZRAYGBFWZKMX-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	5.0114
PSA	146.15
MR	125.783
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.30343
PM7_Total_Energy_ev	-5164.05655
PM7_Electronic_Energy_ev	-46538.43943
PM7_Dipole_Debye	5.2072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	451.15
PM7_COSMO_Volue_cubic_ang	574.35
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.6140079500978475
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid
SMILES	C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N
InChI	1/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
AuxInfo	1/1/N:11,15,18,16,13,8,7,12,5,3,1,2,4,17,19,6,14,20,22,23,21,9,10,24,29,25,27,26,28,30/E:(26,27)(28,29)/F:11,15,18,16,13,8,7,12,5,3,1,2,4,17,19,6,14,20,22,23,21,9,10,24,29,27,25,28,26,30/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;s5s7;s8;s9;s11;s13;s14;s15s16;s17;;s6;s10s20;s19s21;s22;d9;d10;s9;s10;s23;s20s21;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;s20;s21;s22;s23;s24;s24;s27;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;2.5,-7.7942,0;3.4641,-1.4641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;2,-6.9282,0;3.5,4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;1.7321,-2.4641,0;0,-3.4641,0;2.5981,-1.9641,0;.5,-4.3301,0;3.0981,-2.8301,0;2,-8.6603,0;4.3301,-1.9641,0;3.5,-7.7942,0;3.4641,-.4641,0;-.366,-4.8301,0;.866,-2.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;.567,-5.4462,0;1.433,-4.9462,0;1.9821,-2.8971,0;1.4821,-2.0311,0;-.433,-3.7141,0;2.3481,-1.5311,0;.933,-4.0801,0;3.5981,-2.8301,0;2.8481,-3.2631,0;3.75,-8.2272,0;3.8971,-.2141,0;-.366,-5.3301,0;
Duplicates	ChEBI15650_p0;ChEBI72779_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p0.sdf