CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190653_s0_t1 (104585)

Formula C₁₉H₃₁NO₄

MW 337.46

InChIKey OSLRVRCGCBKYJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.328

PSA 63.6

MR 97.4562

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.5595

PM7_Total_Energy_ev -4117.36144

PM7_Electronic_Energy_ev -31665.0816

PM7_Dipole_Debye 17.60024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.601

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 417.17

PM7_COSMO_Volue_cubic_ang 461.89

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 7.601

PM7_Energy_Gap_ev 6.505

PM7_Global_Hardness_ev 3.2525

PM7_Global_Softness_ev 0.3074558032282859

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -0.813125

PM7_Electrophilicity_ev 2.9069104150653344

OPENEYE_Name (3~{R})-3-[(2~{E},6~{E},9~{E})-dodeca-2,6,9-trienoyl]oxy-4-(trimethylammonio)butanoate

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

Canonical_SMILES CC/C=C/C/C=C/CC/C=C/C(=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/h6-7,9-10,13-14,17H,5,8,11-12,15-16H2,1-4H3

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/h6-7,9-10,13-14,17H,5,8,11-12,15-16H2,1-4H3/p+1/b7-6+,10-9+,14-13+/t17-/m1/s1

AuxInfo 1/0/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)/CRV:20+1,22-1/rA:55cCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;;;;;;s1s3;s2s4;w5s7;s6s9;s8;;s17s18;s10s11s12s18;d7;d8;s8;s7s19;s1;s2;s3;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-3,3.4641,0;-2.7679,5.3301,0;-2,-3.4641,0;-7.0981,2.8301,0;-6.732,4.1962,0;-5.7321,2.4641,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3.634,4.8301,0;-5.366,3.8301,0;-4.5,4.3301,0;-6.232,3.3301,0;-2.5,4.3301,0;-1.9019,4.8301,0;-2.7679,6.3301,0;-4,3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.25,3.0311,0;.25,-3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-7.3481,3.2631,0;-6.8481,2.3971,0;-7.5311,2.5801,0;-7.1651,3.9462,0;-6.299,4.4462,0;-6.982,4.6292,0;-5.299,2.7141,0;-6.1651,2.2141,0;-5.4821,2.0311,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,2.1651,0;-1,-2.9641,0;-1,-3.9641,0;-3.384,4.3971,0;-3.884,5.2631,0;-5.116,3.3971,0;-5.616,4.2631,0;-4.75,4.7631,0;

Duplicates ChEBI190653_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.sdf

Formula	C₁₉H₃₁NO₄
MW	337.46
InChIKey	OSLRVRCGCBKYJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.328
PSA	63.6
MR	97.4562
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.5595
PM7_Total_Energy_ev	-4117.36144
PM7_Electronic_Energy_ev	-31665.0816
PM7_Dipole_Debye	17.60024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.601
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	417.17
PM7_COSMO_Volue_cubic_ang	461.89
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	7.601
PM7_Energy_Gap_ev	6.505
PM7_Global_Hardness_ev	3.2525
PM7_Global_Softness_ev	0.3074558032282859
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-0.813125
PM7_Electrophilicity_ev	2.9069104150653344
OPENEYE_Name	(3~{R})-3-[(2~{E},6~{E},9~{E})-dodeca-2,6,9-trienoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=CCC=CCC)CCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Canonical_SMILES	CC/C=C/C/C=C/CC/C=C/C(=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/h6-7,9-10,13-14,17H,5,8,11-12,15-16H2,1-4H3
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/h6-7,9-10,13-14,17H,5,8,11-12,15-16H2,1-4H3/p+1/b7-6+,10-9+,14-13+/t17-/m1/s1
AuxInfo	1/0/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)/CRV:20+1,22-1/rA:55cCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;;;;;;s1s3;s2s4;w5s7;s6s9;s8;;s17s18;s10s11s12s18;d7;d8;s8;s7s19;s1;s2;s3;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-3,3.4641,0;-2.7679,5.3301,0;-2,-3.4641,0;-7.0981,2.8301,0;-6.732,4.1962,0;-5.7321,2.4641,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-3.634,4.8301,0;-5.366,3.8301,0;-4.5,4.3301,0;-6.232,3.3301,0;-2.5,4.3301,0;-1.9019,4.8301,0;-2.7679,6.3301,0;-4,3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.25,3.0311,0;.25,-3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-7.3481,3.2631,0;-6.8481,2.3971,0;-7.5311,2.5801,0;-7.1651,3.9462,0;-6.299,4.4462,0;-6.982,4.6292,0;-5.299,2.7141,0;-6.1651,2.2141,0;-5.4821,2.0311,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,2.1651,0;-1,-2.9641,0;-1,-3.9641,0;-3.384,4.3971,0;-3.884,5.2631,0;-5.116,3.3971,0;-5.616,4.2631,0;-4.75,4.7631,0;
Duplicates	ChEBI190653_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190653_s0_t1.sdf