CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190666_s0 (104599)

Formula C₁₉H₃₆NO₄

MW 342.5

InChIKey PETYOUXDCHQKTQ-HMDWGIMINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 11

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 3.1

logP 3.776

PSA 63.6

MR 98.4042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.41443

PM7_Total_Energy_ev -4182.03785

PM7_Electronic_Energy_ev -36749.16482

PM7_Dipole_Debye 15.11723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.688

PM7_LUMO_Energy_ev -4.109

PM7_COSMO_Area_square_ang 369.44

PM7_COSMO_Volue_cubic_ang 495.19

PM7_Electron_Affinity_ev 4.109

PM7_Ionization_Energy_ev 11.688

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.8985

PM7_Electronigativity_ev 7.8985

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 8.23146882834147

OPENEYE_Name [(2~{R})-3-carboxy-2-[(~{E})-dodec-5-enoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1/fC19H36NO4/h21H/q+1

InChI_3D 1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1/b11-10+/t17-/m1/s1

AuxInfo 1/1/N:5,6,7,8,13,16,17,15,10,2,1,9,14,12,11,18,19,3,4,20,21,23,22,24/E:(2,3,4)(21,22)/F:5,6,7,8,13,16,17,15,10,2,1,9,14,12,11,18,19,3,4,20,23,21,22,24/E:(2,3,4)/CRV:20+1,22-1/rA:60cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s12;s10;s13;s15s16;;s11s18;s6s7s8s18;d3;d4;s3;s4s19;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.5,-.866,0;-1.7679,5.3301,0;-2,3.4641,0;-6.5,-.866,0;-6.0981,2.8301,0;-5.7321,4.1962,0;-4.7321,2.4641,0;-.5,.866,0;-1.5,-.866,0;-2.634,4.8301,0;-1.5,2.5981,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-4.366,3.8301,0;-3.5,4.3301,0;-5.2321,3.3301,0;-.9019,4.8301,0;-1.5,4.3301,0;-1.7679,6.3301,0;-3,3.4641,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.8481,2.3971,0;-6.3481,3.2631,0;-6.5311,2.5801,0;-6.1651,3.9462,0;-5.299,4.4462,0;-5.9821,4.6292,0;-4.299,2.7141,0;-5.1651,2.2141,0;-4.4821,2.0311,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.384,4.3971,0;-2.884,5.2631,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.5,-1.366,0;-5.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-4.116,3.3971,0;-4.616,4.2631,0;-3.75,4.7631,0;-1.3349,6.5801,0;

Duplicates ChEBI190666_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.sdf

Formula	C₁₉H₃₆NO₄
MW	342.5
InChIKey	PETYOUXDCHQKTQ-HMDWGIMINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	11
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	3.1
logP	3.776
PSA	63.6
MR	98.4042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.41443
PM7_Total_Energy_ev	-4182.03785
PM7_Electronic_Energy_ev	-36749.16482
PM7_Dipole_Debye	15.11723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.688
PM7_LUMO_Energy_ev	-4.109
PM7_COSMO_Area_square_ang	369.44
PM7_COSMO_Volue_cubic_ang	495.19
PM7_Electron_Affinity_ev	4.109
PM7_Ionization_Energy_ev	11.688
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.8985
PM7_Electronigativity_ev	7.8985
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	8.23146882834147
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(~{E})-dodec-5-enoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCCCCCC)CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CCCCCC/C=C/CCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1/fC19H36NO4/h21H/q+1
InChI_3D	1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,17H,5-9,12-16H2,1-4H3/p+1/b11-10+/t17-/m1/s1
AuxInfo	1/1/N:5,6,7,8,13,16,17,15,10,2,1,9,14,12,11,18,19,3,4,20,21,23,22,24/E:(2,3,4)(21,22)/F:5,6,7,8,13,16,17,15,10,2,1,9,14,12,11,18,19,3,4,20,23,21,22,24/E:(2,3,4)/CRV:20+1,22-1/rA:60cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9s12;s10;s13;s15s16;;s11s18;s6s7s8s18;d3;d4;s3;s4s19;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.5,-.866,0;-1.7679,5.3301,0;-2,3.4641,0;-6.5,-.866,0;-6.0981,2.8301,0;-5.7321,4.1962,0;-4.7321,2.4641,0;-.5,.866,0;-1.5,-.866,0;-2.634,4.8301,0;-1.5,2.5981,0;-5.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-4.366,3.8301,0;-3.5,4.3301,0;-5.2321,3.3301,0;-.9019,4.8301,0;-1.5,4.3301,0;-1.7679,6.3301,0;-3,3.4641,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-5.8481,2.3971,0;-6.3481,3.2631,0;-6.5311,2.5801,0;-6.1651,3.9462,0;-5.299,4.4462,0;-5.9821,4.6292,0;-4.299,2.7141,0;-5.1651,2.2141,0;-4.4821,2.0311,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.384,4.3971,0;-2.884,5.2631,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.5,-1.366,0;-5.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-.366,0;-3.5,-1.366,0;-4.116,3.3971,0;-4.616,4.2631,0;-3.75,4.7631,0;-1.3349,6.5801,0;
Duplicates	ChEBI190666_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190666_s0.sdf