CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190630_s0 (104561)

Formula C₁₇H₃₀NO₄

MW 312.43

InChIKey RFFDJZQBHPFTBX-QAFYPOCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.7718

PSA 63.6

MR 88.3162

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.40814

PM7_Total_Energy_ev -3854.4641

PM7_Electronic_Energy_ev -31266.13509

PM7_Dipole_Debye 14.72359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.727

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 347.01

PM7_COSMO_Volue_cubic_ang 435.73

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 11.727

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -7.886

PM7_Electronigativity_ev 7.886

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 8.095417339234574

OPENEYE_Name [(2~{R})-3-carboxy-2-[(4~{E},7~{E})-deca-4,7-dienoyl]oxy-propyl]-trimethyl-ammonium

SMILES C(=CCC)CC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

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

InChI 1/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1/fC17H30NO4/h19H/q+1

InChI_3D 1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1/b7-6+,10-9+/t15-/m1/s1

AuxInfo 1/1/N:7,8,9,10,12,3,1,11,2,4,13,15,14,16,17,5,6,18,19,21,20,22/E:(2,3,4)(19,20)/F:7,8,9,10,12,3,1,11,2,4,13,15,14,16,17,5,6,18,21,19,20,22/E:(2,3,4)/CRV:18+1,20-1/rA:52cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6s13;;s14s16;s8s9s10s16;d5;d6;s5;s6s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6,3.4641,0;2.5,2.5981,0;.5,-2.5981,0;4,6.4641,0;5,5.4641,0;3,5.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;5,3.4641,0;1.5,2.5981,0;4,4.4641,0;4,3.4641,0;4,5.4641,0;6.5,2.5981,0;3,1.7321,0;6.5,4.3301,0;3,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;3.5,6.4641,0;4.5,6.4641,0;4,6.9641,0;5,5.9641,0;5,4.9641,0;5.5,5.4641,0;3,4.9641,0;3,5.9641,0;2.5,5.4641,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.5,3.0981,0;.5,2.0981,0;5,2.9641,0;5,3.9641,0;1.5,2.0981,0;1.5,3.0981,0;3.5,4.4641,0;4.5,4.4641,0;4,2.9641,0;7,4.3301,0;

Duplicates ChEBI190630_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.sdf

Formula	C₁₇H₃₀NO₄
MW	312.43
InChIKey	RFFDJZQBHPFTBX-QAFYPOCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.7718
PSA	63.6
MR	88.3162
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.40814
PM7_Total_Energy_ev	-3854.4641
PM7_Electronic_Energy_ev	-31266.13509
PM7_Dipole_Debye	14.72359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.727
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	347.01
PM7_COSMO_Volue_cubic_ang	435.73
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	11.727
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-7.886
PM7_Electronigativity_ev	7.886
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	8.095417339234574
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(4~{E},7~{E})-deca-4,7-dienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC)CC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=C/CCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1/fC17H30NO4/h19H/q+1
InChI_3D	1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3/p+1/b7-6+,10-9+/t15-/m1/s1
AuxInfo	1/1/N:7,8,9,10,12,3,1,11,2,4,13,15,14,16,17,5,6,18,19,21,20,22/E:(2,3,4)(19,20)/F:7,8,9,10,12,3,1,11,2,4,13,15,14,16,17,5,6,18,21,19,20,22/E:(2,3,4)/CRV:18+1,20-1/rA:52cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3s7;s4;s5;s6s13;;s14s16;s8s9s10s16;d5;d6;s5;s6s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6,3.4641,0;2.5,2.5981,0;.5,-2.5981,0;4,6.4641,0;5,5.4641,0;3,5.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;5,3.4641,0;1.5,2.5981,0;4,4.4641,0;4,3.4641,0;4,5.4641,0;6.5,2.5981,0;3,1.7321,0;6.5,4.3301,0;3,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;3.5,6.4641,0;4.5,6.4641,0;4,6.9641,0;5,5.9641,0;5,4.9641,0;5.5,5.4641,0;3,4.9641,0;3,5.9641,0;2.5,5.4641,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;.5,3.0981,0;.5,2.0981,0;5,2.9641,0;5,3.9641,0;1.5,2.0981,0;1.5,3.0981,0;3.5,4.4641,0;4.5,4.4641,0;4,2.9641,0;7,4.3301,0;
Duplicates	ChEBI190630_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190630_s0.sdf