CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22024_p7 (7380)

Formula C₁₈H₃₁NO₃S

MW 341.51

InChIKey BFUAGAALIMPCLW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 2.8063

PSA 110.47

MR 101.708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.07952

PM7_Total_Energy_ev -3877.71029

PM7_Electronic_Energy_ev -32588.53351

PM7_Dipole_Debye 8.64738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 352.66

PM7_COSMO_Volue_cubic_ang 465.26

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.757683798720186

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(2~{E},6~{E},10~{Z})-12-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl]sulfanyl-propanoate

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

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

InChI 1/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/f/h19H

InChI_3D 1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/p+1/b14-6+,15-10+,16-9-/t17-/m0/s1

AuxInfo 1/1/N:8,10,9,11,12,1,14,15,2,3,13,16,17,4,6,5,18,7,19,22,20,21,23/E:(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;s4;s5;s6;s1;s2;s3;s4s12;s6s11;s5;;s7s17;s18;d7;s7;s16;s13s17;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s19;/rC:;1,-3.4641,0;-1,3.4641,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;3,4.4641,0;-1.5,-.866,0;2.5,-2.5981,0;-2.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;2,3.4641,0;3,3.4641,0;4,3.4641,0;2.134,4.9641,0;3.866,4.9641,0;3,-5.1962,0;1,3.4641,0;.5,0,0;.75,-3.8971,0;-1.25,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;0,2.9641,0;0,3.9641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;2,3.9641,0;2,2.9641,0;3,2.9641,0;4,2.9641,0;4,3.9641,0;3.5,-5.1962,0;4.5,3.4641,0;

Duplicates ChEBI22024_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.sdf

Formula	C₁₈H₃₁NO₃S
MW	341.51
InChIKey	BFUAGAALIMPCLW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	2.8063
PSA	110.47
MR	101.708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.07952
PM7_Total_Energy_ev	-3877.71029
PM7_Electronic_Energy_ev	-32588.53351
PM7_Dipole_Debye	8.64738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	352.66
PM7_COSMO_Volue_cubic_ang	465.26
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.757683798720186
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(2~{E},6~{E},10~{Z})-12-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl]sulfanyl-propanoate
SMILES	C(=C(C)CCC=C(C)CO)CCC(=CCSCC(C(=O)[O-])[NH3+])C
Canonical_SMILES	OC/C(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)[NH3+])/C)/C)/C
InChI	1/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/f/h19H
InChI_3D	1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/p+1/b14-6+,15-10+,16-9-/t17-/m0/s1
AuxInfo	1/1/N:8,10,9,11,12,1,14,15,2,3,13,16,17,4,6,5,18,7,19,22,20,21,23/E:(21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;s4;s5;s6;s1;s2;s3;s4s12;s6s11;s5;;s7s17;s18;d7;s7;s16;s13s17;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s19;/rC:;1,-3.4641,0;-1,3.4641,0;-.5,-.866,0;2,-3.4641,0;-1.5,2.5981,0;3,4.4641,0;-1.5,-.866,0;2.5,-2.5981,0;-2.5,2.5981,0;-.5,.866,0;.5,-2.5981,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;2.5,-4.3301,0;2,3.4641,0;3,3.4641,0;4,3.4641,0;2.134,4.9641,0;3.866,4.9641,0;3,-5.1962,0;1,3.4641,0;.5,0,0;.75,-3.8971,0;-1.25,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;.933,-2.3481,0;.067,-2.8481,0;0,2.9641,0;0,3.9641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;2.933,-4.0801,0;2.067,-4.5801,0;2,3.9641,0;2,2.9641,0;3,2.9641,0;4,2.9641,0;4,3.9641,0;3.5,-5.1962,0;4.5,3.4641,0;
Duplicates	ChEBI22024_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022000-0000022249/ChEBI22024_p7.sdf