CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22046_p7 (7382)

Formula C₂₃H₃₉NO₂S

MW 393.63

InChIKey ZVHYBHXYDZELLD-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 5.5604

PSA 90.24

MR 124.107

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.04651

PM7_Total_Energy_ev -4304.40892

PM7_Electronic_Energy_ev -40380.53763

PM7_Dipole_Debye 9.70538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 419.05

PM7_COSMO_Volue_cubic_ang 572.17

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.0922766935579546

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

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCSCC(C(=O)[O-])[NH3+])C)C)C

Canonical_SMILES C/C(=CCC/C(=C/CSC[C@@H](C(=O)O)[NH3+])/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/h24H

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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-7.366,12.4904,0;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;-5,10.3923,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-6,12.1244,0;-6.5,12.9904,0;-7,13.8564,0;-7.366,11.4904,0;-8.232,12.9904,0;-5.5,11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-.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;-4.567,10.6423,0;-5.433,10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.067,13.2404,0;-6.567,14.1064,0;-7.433,13.6064,0;-7.25,14.2894,0;

Duplicates ChEBI22046_p7;ChEBI189554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.sdf

Formula	C₂₃H₃₉NO₂S
MW	393.63
InChIKey	ZVHYBHXYDZELLD-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	5.5604
PSA	90.24
MR	124.107
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.04651
PM7_Total_Energy_ev	-4304.40892
PM7_Electronic_Energy_ev	-40380.53763
PM7_Dipole_Debye	9.70538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	419.05
PM7_COSMO_Volue_cubic_ang	572.17
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.0922766935579546
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-propanoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCSCC(C(=O)[O-])[NH3+])C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CSC[C@@H](C(=O)O)[NH3+])/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/h24H
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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-7.366,12.4904,0;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;-5,10.3923,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-6,12.1244,0;-6.5,12.9904,0;-7,13.8564,0;-7.366,11.4904,0;-8.232,12.9904,0;-5.5,11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-.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;-4.567,10.6423,0;-5.433,10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.067,13.2404,0;-6.567,14.1064,0;-7.433,13.6064,0;-7.25,14.2894,0;
Duplicates	ChEBI22046_p7;ChEBI189554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22046_p7.sdf