CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185041 (99714)

Formula C₂₅H₄₃NO₄

MW 421.62

InChIKey DFVGGGHKDAHYIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 17

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 1

XLogP3 0

XLogP 6.27

logP 6.0162

PSA 63.6

MR 126.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.57805

PM7_Total_Energy_ev -5017.35378

PM7_Electronic_Energy_ev -50681.55764

PM7_Dipole_Debye 17.58945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.657

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 616.74

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 7.657

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 2.5474420352703095

OPENEYE_Name (4~{S})-4-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-4-(trimethylammonio)butanoate

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

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

InChI 1/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3

InChI_3D 1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t23-/m0/s1

AuxInfo 1/0/N:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,22,24,23,21,18,20,17,25,7,8,26,27,28,29,30/E:(2,3,4)(27,28)/CRV:26+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s16;s17;s18;s19;s21;s22s23;s20;s10s11s12s25;s7;d7;d8;s8s25;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-14.5,-1.5981,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-4.5981,0;-13.5,-3.5981,0;-11.5,-3.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,-1.5981,0;-10,-1.7321,0;-5,-1.7321,0;-12.5,-1.5981,0;-9,-1.7321,0;-6,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-12.5,-2.5981,0;-12.5,-3.5981,0;-15,-2.4641,0;-15,-.7321,0;-11.5,-.866,0;-11.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,-4.5981,0;-13,-4.5981,0;-12.5,-5.0981,0;-13.5,-4.0981,0;-13.5,-3.0981,0;-14,-3.5981,0;-11.5,-3.0981,0;-11.5,-4.0981,0;-11,-3.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.5,-1.0981,0;-13.5,-2.0981,0;-10,-2.2321,0;-10,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-12,-1.5981,0;-12.5,-1.0981,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-13,-2.5981,0;

Duplicates ChEBI185041

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.sdf

Formula	C₂₅H₄₃NO₄
MW	421.62
InChIKey	DFVGGGHKDAHYIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	17
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	1
XLogP3	0
XLogP	6.27
logP	6.0162
PSA	63.6
MR	126.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.57805
PM7_Total_Energy_ev	-5017.35378
PM7_Electronic_Energy_ev	-50681.55764
PM7_Dipole_Debye	17.58945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.657
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	616.74
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	7.657
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	2.5474420352703095
OPENEYE_Name	(4~{S})-4-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC(=O)O
InChI	1/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3
InChI_3D	1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h6-7,9-10,12-13,23H,5,8,11,14-22H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t23-/m0/s1
AuxInfo	1/0/N:9,10,11,12,15,5,3,13,1,2,14,4,6,16,19,22,24,23,21,18,20,17,25,7,8,26,27,28,29,30/E:(2,3,4)(27,28)/CRV:26+1,27-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s16;s17;s18;s19;s21;s22s23;s20;s10s11s12s25;s7;d7;d8;s8s25;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-14.5,-1.5981,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-4.5981,0;-13.5,-3.5981,0;-11.5,-3.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,-1.5981,0;-10,-1.7321,0;-5,-1.7321,0;-12.5,-1.5981,0;-9,-1.7321,0;-6,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-12.5,-2.5981,0;-12.5,-3.5981,0;-15,-2.4641,0;-15,-.7321,0;-11.5,-.866,0;-11.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,-4.5981,0;-13,-4.5981,0;-12.5,-5.0981,0;-13.5,-4.0981,0;-13.5,-3.0981,0;-14,-3.5981,0;-11.5,-3.0981,0;-11.5,-4.0981,0;-11,-3.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.5,-1.0981,0;-13.5,-2.0981,0;-10,-2.2321,0;-10,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-12,-1.5981,0;-12.5,-1.0981,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-13,-2.5981,0;
Duplicates	ChEBI185041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185041.sdf