CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28700_p0 (8352)

Formula C₂₃H₃₇NO₆S

MW 455.61

InChIKey BJRMBXPQAMDCMG-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 23

Unbranched_Chain 15

Chiral_Centers 3

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 -0.62

logP 3.9838

PSA 166.38

MR 126.945

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.04619

PM7_Total_Energy_ev -5459.24357

PM7_Electronic_Energy_ev -50179.27451

PM7_Dipole_Debye 3.28528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 451.85

PM7_COSMO_Volue_cubic_ang 604.54

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.7049150782013687

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5,20-dihydroxy-icosa-7,9,11,14-tetraenoic acid

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

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)/f/h27,29H

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)/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:11,7,5,8,3,12,1,14,2,16,4,17,15,18,6,13,19,20,22,23,21,9,10,24,29,30,27,25,28,26,31/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;-.5,2.5981,0;-1,5.1962,0;2,-6.9282,0;-1.5,6.0622,0;1.5,-6.0622,0;-2,6.9282,0;-2.5,7.7942,0;1,-5.1962,0;-3,8.6603,0;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;-3.5,9.5263,0;-.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;0,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;.567,-5.4462,0;1.433,-4.9462,0;-3.433,8.4103,0;-2.567,8.9103,0;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;-4,9.5263,0;-.366,-5.3301,0;

Duplicates ChEBI28700_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.sdf

Formula	C₂₃H₃₇NO₆S
MW	455.61
InChIKey	BJRMBXPQAMDCMG-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	23
Unbranched_Chain	15
Chiral_Centers	3
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	-0.62
logP	3.9838
PSA	166.38
MR	126.945
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.04619
PM7_Total_Energy_ev	-5459.24357
PM7_Electronic_Energy_ev	-50179.27451
PM7_Dipole_Debye	3.28528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	451.85
PM7_COSMO_Volue_cubic_ang	604.54
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.7049150782013687
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-5,20-dihydroxy-icosa-7,9,11,14-tetraenoic acid
SMILES	C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)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)N
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)/f/h27,29H
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)/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:11,7,5,8,3,12,1,14,2,16,4,17,15,18,6,13,19,20,22,23,21,9,10,24,29,30,27,25,28,26,31/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;-.5,2.5981,0;-1,5.1962,0;2,-6.9282,0;-1.5,6.0622,0;1.5,-6.0622,0;-2,6.9282,0;-2.5,7.7942,0;1,-5.1962,0;-3,8.6603,0;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;-3.5,9.5263,0;-.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;0,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;-1.433,4.9462,0;-.567,5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;.567,-5.4462,0;1.433,-4.9462,0;-3.433,8.4103,0;-2.567,8.9103,0;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;-4,9.5263,0;-.366,-5.3301,0;
Duplicates	ChEBI28700_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28700_p0.sdf