CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186274_s0 (100818)

Formula C₂₄H₄₀NO₈P

MW 501.56

InChIKey UCNFOTFQFNWWMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 21

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 4.1062

PSA 118.17

MR 132.526

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.72465

PM7_Total_Energy_ev -6212.48015

PM7_Electronic_Energy_ev -54839.40936

PM7_Dipole_Debye 19.05292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 547.87

PM7_COSMO_Volue_cubic_ang 631.21

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 2.7280524777282853

OPENEYE_Name [(2~{R})-2,3-bis[[(2~{E},4~{E})-octa-2,4-dienoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC=CCCC)C=CCCC

Canonical_SMILES CCC/C=C/C=C/C(=O)OC[C@@H](OC(=O)/C=C/C=C/CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C24H40NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h10-17,22H,6-9,18-21H2,1-5H3

InChI_3D 1S/C24H40NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h10-17,22H,6-9,18-21H2,1-5H3/p+1/b12-10+,13-11+,16-14+,17-15+/t22-/m1/s1

AuxInfo 1/0/N:11,12,13,14,15,18,19,16,17,7,8,5,6,1,2,3,4,20,21,22,23,24,9,10,25,27,28,26,29,30,32,33,31,34/E:(3,4,5)(28,29)/CRV:25+1,28-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;w5;w6;s3;s4;;;;;;s7;s8;s11s16;s12s17;;s20;;;s22s23;s13s14s15s20;;d9;d10;;s9s22;s10s24;s21;s23;s26d29s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-5.7321,1.2679,0;-.5,-.866,0;-4.866,.7679,0;-.5,.866,0;-5.7321,2.2679,0;0,1.7321,0;-6.5981,2.7679,0;-1.5,-.866,0;-4.866,-.2321,0;1.2321,3.5981,0;-6.5981,5.7679,0;-12,-1.7321,0;-11,-2.7321,0;-11,-.7321,0;-.5,2.5981,0;-6.5981,3.7679,0;.366,3.0981,0;-6.5981,4.7679,0;-10,-1.7321,0;-9,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;-11,-1.7321,0;-7,-.7321,0;-2,0,0;-5.7321,-.7321,0;-7,-2.7321,0;-2,-1.7321,0;-4,-.7321,0;-8,-1.7321,0;-6,-1.7321,0;-7,-1.7321,0;.5,0,0;-6.1651,1.0179,0;-.25,-1.299,0;-4.433,1.0179,0;-1,.866,0;-5.299,2.5179,0;.5,1.7321,0;-7.0311,2.5179,0;.9821,4.0311,0;1.4821,3.1651,0;1.6651,3.8481,0;-6.0981,5.7679,0;-7.0981,5.7679,0;-6.5981,6.2679,0;-12,-1.2321,0;-12,-2.2321,0;-12.5,-1.7321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-11,-3.2321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11,-.2321,0;-.75,3.0311,0;-.933,2.3481,0;-6.0981,3.7679,0;-7.0981,3.7679,0;.616,2.6651,0;.116,3.5311,0;-7.0981,4.7679,0;-6.0981,4.7679,0;-10,-1.2321,0;-10,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-4,-2.2321,0;

Duplicates ChEBI186274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.sdf

Formula	C₂₄H₄₀NO₈P
MW	501.56
InChIKey	UCNFOTFQFNWWMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	21
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	4.1062
PSA	118.17
MR	132.526
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.72465
PM7_Total_Energy_ev	-6212.48015
PM7_Electronic_Energy_ev	-54839.40936
PM7_Dipole_Debye	19.05292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	547.87
PM7_COSMO_Volue_cubic_ang	631.21
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	2.7280524777282853
OPENEYE_Name	[(2~{R})-2,3-bis[[(2~{E},4~{E})-octa-2,4-dienoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC=CCCC)C=CCCC
Canonical_SMILES	CCC/C=C/C=C/C(=O)OC[C@@H](OC(=O)/C=C/C=C/CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C24H40NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h10-17,22H,6-9,18-21H2,1-5H3
InChI_3D	1S/C24H40NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h10-17,22H,6-9,18-21H2,1-5H3/p+1/b12-10+,13-11+,16-14+,17-15+/t22-/m1/s1
AuxInfo	1/0/N:11,12,13,14,15,18,19,16,17,7,8,5,6,1,2,3,4,20,21,22,23,24,9,10,25,27,28,26,29,30,32,33,31,34/E:(3,4,5)(28,29)/CRV:25+1,28-1/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;w5;w6;s3;s4;;;;;;s7;s8;s11s16;s12s17;;s20;;;s22s23;s13s14s15s20;;d9;d10;;s9s22;s10s24;s21;s23;s26d29s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-5.7321,1.2679,0;-.5,-.866,0;-4.866,.7679,0;-.5,.866,0;-5.7321,2.2679,0;0,1.7321,0;-6.5981,2.7679,0;-1.5,-.866,0;-4.866,-.2321,0;1.2321,3.5981,0;-6.5981,5.7679,0;-12,-1.7321,0;-11,-2.7321,0;-11,-.7321,0;-.5,2.5981,0;-6.5981,3.7679,0;.366,3.0981,0;-6.5981,4.7679,0;-10,-1.7321,0;-9,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-4,-1.7321,0;-11,-1.7321,0;-7,-.7321,0;-2,0,0;-5.7321,-.7321,0;-7,-2.7321,0;-2,-1.7321,0;-4,-.7321,0;-8,-1.7321,0;-6,-1.7321,0;-7,-1.7321,0;.5,0,0;-6.1651,1.0179,0;-.25,-1.299,0;-4.433,1.0179,0;-1,.866,0;-5.299,2.5179,0;.5,1.7321,0;-7.0311,2.5179,0;.9821,4.0311,0;1.4821,3.1651,0;1.6651,3.8481,0;-6.0981,5.7679,0;-7.0981,5.7679,0;-6.5981,6.2679,0;-12,-1.2321,0;-12,-2.2321,0;-12.5,-1.7321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-11,-3.2321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11,-.2321,0;-.75,3.0311,0;-.933,2.3481,0;-6.0981,3.7679,0;-7.0981,3.7679,0;.616,2.6651,0;.116,3.5311,0;-7.0981,4.7679,0;-6.0981,4.7679,0;-10,-1.2321,0;-10,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-4,-2.2321,0;
Duplicates	ChEBI186274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186274_s0.sdf