CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15650_p7 (5056)

Formula C₂₃H₃₆NO₅S

MW 438.6

InChIKey OTZRAYGBFWZKMX-NGNNZPMFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.5943

PSA 147.77

MR 127.041

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.94529

PM7_Total_Energy_ev -5151.79581

PM7_Electronic_Energy_ev -45387.82811

PM7_Dipole_Debye 14.21611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.009

PM7_LUMO_Energy_ev 1.216

PM7_COSMO_Area_square_ang 461.63

PM7_COSMO_Volue_cubic_ang 588.01

PM7_Electron_Affinity_ev -1.216

PM7_Ionization_Energy_ev 5.009

PM7_Energy_Gap_ev 6.225

PM7_Global_Hardness_ev 3.1125

PM7_Global_Softness_ev 0.321285140562249

PM7_Chemical_Potential_ev -1.8965

PM7_Electronigativity_ev 1.8965

PM7_Back_Donation_Energy_ev -0.778125

PM7_Electrophilicity_ev 0.5777851004016065

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

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

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)/p-1/fC23H36NO5S/h24H/q-1

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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;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;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-7,-1.7321,0;3.5,4.3301,0;1.5,4.3301,0;-6,-1.7321,0;2.5,4.3301,0;-5,-1.7321,0;-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;-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;-.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;-7,-2.2321,0;-7,-1.2321,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-6,-2.2321,0;-6,-1.2321,0;2.5,4.8301,0;2.5,3.8301,0;-5,-2.2321,0;-5,-1.2321,0;-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;-4.433,-2.9821,0;-3,2.7679,0;

Duplicates ChEBI15650_p7;ChEBI57462;ChEBI72779_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.sdf

Formula	C₂₃H₃₆NO₅S
MW	438.6
InChIKey	OTZRAYGBFWZKMX-NGNNZPMFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.5943
PSA	147.77
MR	127.041
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.94529
PM7_Total_Energy_ev	-5151.79581
PM7_Electronic_Energy_ev	-45387.82811
PM7_Dipole_Debye	14.21611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.009
PM7_LUMO_Energy_ev	1.216
PM7_COSMO_Area_square_ang	461.63
PM7_COSMO_Volue_cubic_ang	588.01
PM7_Electron_Affinity_ev	-1.216
PM7_Ionization_Energy_ev	5.009
PM7_Energy_Gap_ev	6.225
PM7_Global_Hardness_ev	3.1125
PM7_Global_Softness_ev	0.321285140562249
PM7_Chemical_Potential_ev	-1.8965
PM7_Electronigativity_ev	1.8965
PM7_Back_Donation_Energy_ev	-0.778125
PM7_Electrophilicity_ev	0.5777851004016065
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate
SMILES	C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC23H36NO5S/h24H/q-1
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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;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;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-7,-1.7321,0;3.5,4.3301,0;1.5,4.3301,0;-6,-1.7321,0;2.5,4.3301,0;-5,-1.7321,0;-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;-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;-.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;-7,-2.2321,0;-7,-1.2321,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-6,-2.2321,0;-6,-1.2321,0;2.5,4.8301,0;2.5,3.8301,0;-5,-2.2321,0;-5,-1.2321,0;-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;-4.433,-2.9821,0;-3,2.7679,0;
Duplicates	ChEBI15650_p7;ChEBI57462;ChEBI72779_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15650_p7.sdf