CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22046_p0 (7381)

Formula C₂₃H₃₉NO₂S

MW 393.63

InChIKey ZVHYBHXYDZELLD-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 6.9775

PSA 88.62

MR 122.849

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.93406

PM7_Total_Energy_ev -4305.6119

PM7_Electronic_Energy_ev -40310.59302

PM7_Dipole_Debye 3.0568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 424.1

PM7_COSMO_Volue_cubic_ang 579.39

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.073456898544026

OPENEYE_Name (2~{R})-2-amino-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoic acid

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCSCC(C(=O)O)N)C)C)C

Canonical_SMILES C/C(=CCC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,19,2,20,3,21,4,18,22,5,6,7,8,23,9,24,25,26,27/E:(1,2)(25,26)/F:10,11,12,13,14,15,16,17,1,19,2,20,3,21,4,18,22,5,6,7,8,23,9,24,26,25,27/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s15;s7s16;s8s17;;s9s22;s23;d9;s9;s18s22;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-7.366,6.5622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-6,6.9282,0;-6.5,6.0622,0;-7,5.1962,0;-7.366,7.5622,0;-8.2321,6.0622,0;-5.5,7.7942,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.433,7.1782,0;-5.567,6.6782,0;-6.067,5.8122,0;-6.75,4.7631,0;-7.5,5.1962,0;-8.6651,6.3122,0;

Duplicates ChEBI22046_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.sdf

Formula	C₂₃H₃₉NO₂S
MW	393.63
InChIKey	ZVHYBHXYDZELLD-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	6.9775
PSA	88.62
MR	122.849
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.93406
PM7_Total_Energy_ev	-4305.6119
PM7_Electronic_Energy_ev	-40310.59302
PM7_Dipole_Debye	3.0568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	424.1
PM7_COSMO_Volue_cubic_ang	579.39
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.073456898544026
OPENEYE_Name	(2~{R})-2-amino-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoic acid
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCSCC(C(=O)O)N)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,19,2,20,3,21,4,18,22,5,6,7,8,23,9,24,25,26,27/E:(1,2)(25,26)/F:10,11,12,13,14,15,16,17,1,19,2,20,3,21,4,18,22,5,6,7,8,23,9,24,26,25,27/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s15;s7s16;s8s17;;s9s22;s23;d9;s9;s18s22;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-7.366,6.5622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-6,6.9282,0;-6.5,6.0622,0;-7,5.1962,0;-7.366,7.5622,0;-8.2321,6.0622,0;-5.5,7.7942,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.433,7.1782,0;-5.567,6.6782,0;-6.067,5.8122,0;-6.75,4.7631,0;-7.5,5.1962,0;-8.6651,6.3122,0;
Duplicates	ChEBI22046_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p0.sdf