CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186112_s0 (100673)

Formula C₂₉H₅₈NO₇P

MW 563.75

InChIKey RBNQOFGDVZJUEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 30

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.13

logP 7.2021

PSA 101.1

MR 157.783

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.90281

PM7_Total_Energy_ev -6776.33864

PM7_Electronic_Energy_ev -63025.76766

PM7_Dipole_Debye 16.31309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.994

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 684.7

PM7_COSMO_Volue_cubic_ang 770.51

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 7.994

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 2.567002356879355

OPENEYE_Name [(2~{R})-3-octadecoxy-2-prop-2-enoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C29H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-26-28(37-29(31)7-2)27-36-38(32,33)35-25-23-30(3,4)5/h7,28H,2,6,8-27H2,1,3-5H3

InChI_3D 1S/C29H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-26-28(37-29(31)7-2)27-36-38(32,33)35-25-23-30(3,4)5/h7,28H,2,6,8-27H2,1,3-5H3/p+1/t28-/m1/s1

AuxInfo 1/0/N:4,1,5,6,7,8,2,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,3,30,32,31,33,35,36,37,34,38/E:(3,4,5)(32,33)/CRV:30+1,32-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s23;s24;;;s27s28;s5s6s7s24;;d3;;s3s29;s25s27;s26;s28;s31d33s36s37;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;1,0,0;1.5,.866,0;13,19.0526,0;9.9282,-2.2679,0;8.5622,-2.634,0;9.5622,-.9019,0;12.5,18.1865,0;12,17.3205,0;11.5,16.4545,0;11,15.5885,0;10.5,14.7224,0;10,13.8564,0;9.5,12.9904,0;9,12.1244,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;8.1962,-1.2679,0;4.5,4.3301,0;7.3301,-.7679,0;3.5,2.5981,0;3.866,1.2321,0;3,1.7321,0;9.0622,-1.7679,0;6.0981,1.0981,0;1,1.7321,0;5.0981,-.634,0;2.5,.866,0;4,3.4641,0;6.4641,-.2679,0;4.7321,.7321,0;5.5981,.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;12.567,19.3026,0;13.433,18.8026,0;13.25,19.4856,0;10.1782,-1.8349,0;9.6782,-2.701,0;10.3612,-2.5179,0;8.9952,-2.884,0;8.1292,-2.384,0;8.3122,-3.067,0;9.1292,-.6519,0;9.9952,-1.1519,0;9.8122,-.4689,0;12.067,18.4365,0;12.933,17.9365,0;11.567,17.5705,0;12.433,17.0705,0;11.067,16.7045,0;11.933,16.2045,0;10.567,15.8385,0;11.433,15.3385,0;10.933,14.4724,0;10.067,14.9724,0;10.433,13.6064,0;9.567,14.1064,0;9.933,12.7404,0;9.067,13.2404,0;9.433,11.8744,0;8.567,12.3744,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;7.9462,-1.701,0;8.4462,-.8349,0;4.933,4.0801,0;4.067,4.5801,0;7.0801,-1.201,0;7.5801,-.3349,0;3.067,2.8481,0;3.933,2.3481,0;4.116,1.6651,0;3.616,.799,0;2.567,1.9821,0;

Duplicates ChEBI186112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.sdf

Formula	C₂₉H₅₈NO₇P
MW	563.75
InChIKey	RBNQOFGDVZJUEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	30
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.13
logP	7.2021
PSA	101.1
MR	157.783
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.90281
PM7_Total_Energy_ev	-6776.33864
PM7_Electronic_Energy_ev	-63025.76766
PM7_Dipole_Debye	16.31309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.994
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	684.7
PM7_COSMO_Volue_cubic_ang	770.51
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	7.994
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	2.567002356879355
OPENEYE_Name	[(2~{R})-3-octadecoxy-2-prop-2-enoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C=CC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C=C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C29H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-26-28(37-29(31)7-2)27-36-38(32,33)35-25-23-30(3,4)5/h7,28H,2,6,8-27H2,1,3-5H3
InChI_3D	1S/C29H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-34-26-28(37-29(31)7-2)27-36-38(32,33)35-25-23-30(3,4)5/h7,28H,2,6,8-27H2,1,3-5H3/p+1/t28-/m1/s1
AuxInfo	1/0/N:4,1,5,6,7,8,2,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,3,30,32,31,33,35,36,37,34,38/E:(3,4,5)(32,33)/CRV:30+1,32-1/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;s23;s24;;;s27s28;s5s6s7s24;;d3;;s3s29;s25s27;s26;s28;s31d33s36s37;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;1,0,0;1.5,.866,0;13,19.0526,0;9.9282,-2.2679,0;8.5622,-2.634,0;9.5622,-.9019,0;12.5,18.1865,0;12,17.3205,0;11.5,16.4545,0;11,15.5885,0;10.5,14.7224,0;10,13.8564,0;9.5,12.9904,0;9,12.1244,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;8.1962,-1.2679,0;4.5,4.3301,0;7.3301,-.7679,0;3.5,2.5981,0;3.866,1.2321,0;3,1.7321,0;9.0622,-1.7679,0;6.0981,1.0981,0;1,1.7321,0;5.0981,-.634,0;2.5,.866,0;4,3.4641,0;6.4641,-.2679,0;4.7321,.7321,0;5.5981,.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;12.567,19.3026,0;13.433,18.8026,0;13.25,19.4856,0;10.1782,-1.8349,0;9.6782,-2.701,0;10.3612,-2.5179,0;8.9952,-2.884,0;8.1292,-2.384,0;8.3122,-3.067,0;9.1292,-.6519,0;9.9952,-1.1519,0;9.8122,-.4689,0;12.067,18.4365,0;12.933,17.9365,0;11.567,17.5705,0;12.433,17.0705,0;11.067,16.7045,0;11.933,16.2045,0;10.567,15.8385,0;11.433,15.3385,0;10.933,14.4724,0;10.067,14.9724,0;10.433,13.6064,0;9.567,14.1064,0;9.933,12.7404,0;9.067,13.2404,0;9.433,11.8744,0;8.567,12.3744,0;8.933,11.0083,0;8.067,11.5083,0;8.433,10.1423,0;7.567,10.6423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;7.9462,-1.701,0;8.4462,-.8349,0;4.933,4.0801,0;4.067,4.5801,0;7.0801,-1.201,0;7.5801,-.3349,0;3.067,2.8481,0;3.933,2.3481,0;4.116,1.6651,0;3.616,.799,0;2.567,1.9821,0;
Duplicates	ChEBI186112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186112_s0.sdf