CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190653_s0_t0 (104584)

Formula C₁₉H₃₂NO₄

MW 338.47

InChIKey XACPFWUODFDQBJ-ZWOZQUQBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

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 2.2

logP 3.328

PSA 63.6

MR 97.4562

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.13366

PM7_Total_Energy_ev -4126.60957

PM7_Electronic_Energy_ev -31476.82921

PM7_Dipole_Debye 23.93675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.965

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 423.77

PM7_COSMO_Volue_cubic_ang 466.19

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 10.965

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -7.5425

PM7_Electronigativity_ev 7.5425

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 8.311074689554419

OPENEYE_Name [(2~{R})-3-carboxy-2-[(3~{E},6~{E},9~{E})-dodeca-3,6,9-trienoyl]oxy-propyl]-trimethyl-ammonium

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

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

InChI 1/C19H31NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h6-7,9-10,12-13,17H,5,8,11,14-16H2,1-4H3/p+1/fC19H32NO4/h21H/q+1

InChI_3D 1S/C19H31NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h6-7,9-10,12-13,17H,5,8,11,14-16H2,1-4H3/p+1/b7-6+,10-9+,13-12+/t17-/m1/s1

AuxInfo 1/1/N:9,10,11,12,16,6,4,14,2,1,13,3,5,15,17,18,19,8,7,20,22,23,21,24/E:(2,3,4)(21,22)/F:9,10,11,12,16,6,4,14,2,1,13,3,5,15,17,18,19,8,7,20,23,22,21,24/E:(2,3,4)/CRV:20+1,22-1/rA:56cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s7;s6s9;s8;;s17s18;s10s11s12s18;d7;d8;s8;s7s19;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-3.232,5.0622,0;-2,-3.4641,0;1.0981,7.5622,0;-.2679,7.9282,0;.7321,6.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2.366,5.5622,0;-.634,6.5622,0;-1.5,6.0622,0;.2321,7.0622,0;-2.5,4.3301,0;-3.2321,4.0622,0;-4.0981,5.5622,0;-1,5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;1.3481,7.1292,0;.8481,7.9952,0;1.5311,7.8122,0;.1651,8.1782,0;-.701,7.6782,0;-.5179,8.3612,0;.299,5.9462,0;.9821,5.7631,0;1.1651,6.4462,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.116,5.1292,0;-2.616,5.9952,0;-.384,6.1292,0;-.884,6.9952,0;-1.75,6.4952,0;-4.5311,5.3122,0;

Duplicates ChEBI190653_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.sdf

Formula	C₁₉H₃₂NO₄
MW	338.47
InChIKey	XACPFWUODFDQBJ-ZWOZQUQBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
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	2.2
logP	3.328
PSA	63.6
MR	97.4562
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.13366
PM7_Total_Energy_ev	-4126.60957
PM7_Electronic_Energy_ev	-31476.82921
PM7_Dipole_Debye	23.93675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.965
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	423.77
PM7_COSMO_Volue_cubic_ang	466.19
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	10.965
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-7.5425
PM7_Electronigativity_ev	7.5425
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	8.311074689554419
OPENEYE_Name	[(2~{R})-3-carboxy-2-[(3~{E},6~{E},9~{E})-dodeca-3,6,9-trienoyl]oxy-propyl]-trimethyl-ammonium
SMILES	C(=CCC=CCC)CC=CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=C/C/C=C/CC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O
InChI	1/C19H31NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h6-7,9-10,12-13,17H,5,8,11,14-16H2,1-4H3/p+1/fC19H32NO4/h21H/q+1
InChI_3D	1S/C19H31NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h6-7,9-10,12-13,17H,5,8,11,14-16H2,1-4H3/p+1/b7-6+,10-9+,13-12+/t17-/m1/s1
AuxInfo	1/1/N:9,10,11,12,16,6,4,14,2,1,13,3,5,15,17,18,19,8,7,20,22,23,21,24/E:(2,3,4)(21,22)/F:9,10,11,12,16,6,4,14,2,1,13,3,5,15,17,18,19,8,7,20,23,22,21,24/E:(2,3,4)/CRV:20+1,22-1/rA:56cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s7;s6s9;s8;;s17s18;s10s11s12s18;d7;d8;s8;s7s19;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-3.232,5.0622,0;-2,-3.4641,0;1.0981,7.5622,0;-.2679,7.9282,0;.7321,6.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2.366,5.5622,0;-.634,6.5622,0;-1.5,6.0622,0;.2321,7.0622,0;-2.5,4.3301,0;-3.2321,4.0622,0;-4.0981,5.5622,0;-1,5.1962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;1.3481,7.1292,0;.8481,7.9952,0;1.5311,7.8122,0;.1651,8.1782,0;-.701,7.6782,0;-.5179,8.3612,0;.299,5.9462,0;.9821,5.7631,0;1.1651,6.4462,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.116,5.1292,0;-2.616,5.9952,0;-.384,6.1292,0;-.884,6.9952,0;-1.75,6.4952,0;-4.5311,5.3122,0;
Duplicates	ChEBI190653_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t0.sdf