CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187699_s0 (102106)

Formula C₂₈H₅₄NO₈P

MW 563.71

InChIKey QXMOMRCLDDYEGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 28

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 5.9

logP 6.3386

PSA 118.17

MR 153.176

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.58206

PM7_Total_Energy_ev -6895.02801

PM7_Electronic_Energy_ev -76555.15494

PM7_Dipole_Debye 22.35361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.771

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 538.6

PM7_COSMO_Volue_cubic_ang 772.62

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 7.771

PM7_Energy_Gap_ev 6.513

PM7_Global_Hardness_ev 3.2565

PM7_Global_Softness_ev 0.30707815138952865

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.814125

PM7_Electrophilicity_ev 3.129235413787809

OPENEYE_Name [(2~{R})-3-acetoxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)C

InChI 1/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)37-27(24-34-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3

InChI_3D 1S/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)37-27(24-34-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3/p+1/b14-13-/t27-/m1/s1

AuxInfo 1/0/N:6,5,7,8,9,13,17,21,23,19,15,11,2,1,10,14,18,22,20,16,12,24,25,26,27,3,28,4,29,31,32,30,33,34,36,37,35,38/E:(3,4,5)(32,33)/CRV:29+1,32-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;;;;s1;s2;s4;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;;s24;;;s26s27;s7s8s9s24;;d3;d4;;s3s26;s4s28;s25;s27;s30d33s36s37;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-2.9019,10.2942,0;-8.5,-.866,0;-9.866,13.3564,0;-8.5,12.9904,0;-10.232,11.9904,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-8.866,11.6244,0;-8.366,10.7583,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-9.366,12.4904,0;-8.232,8.5263,0;-4.634,10.2942,0;-3.5,7.7942,0;-6.5,9.5263,0;-3.7679,8.7942,0;-5,6.9282,0;-7.866,9.8923,0;-6.866,8.1603,0;-7.366,9.0263,0;.5,0,0;-.25,-1.299,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-2.4689,10.5442,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-10.299,13.1064,0;-9.433,13.6064,0;-10.116,13.7894,0;-8.25,12.5574,0;-8.75,13.4234,0;-8.067,13.2404,0;-9.982,11.5574,0;-10.482,12.4234,0;-10.6651,11.7404,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.299,11.3744,0;-8.433,11.8744,0;-7.933,11.0083,0;-8.799,10.5083,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.799,7.0442,0;-5.75,8.2272,0;

Duplicates ChEBI187699_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.sdf

Formula	C₂₈H₅₄NO₈P
MW	563.71
InChIKey	QXMOMRCLDDYEGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	28
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	5.9
logP	6.3386
PSA	118.17
MR	153.176
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.58206
PM7_Total_Energy_ev	-6895.02801
PM7_Electronic_Energy_ev	-76555.15494
PM7_Dipole_Debye	22.35361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.771
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	538.6
PM7_COSMO_Volue_cubic_ang	772.62
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	7.771
PM7_Energy_Gap_ev	6.513
PM7_Global_Hardness_ev	3.2565
PM7_Global_Softness_ev	0.30707815138952865
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.814125
PM7_Electrophilicity_ev	3.129235413787809
OPENEYE_Name	[(2~{R})-3-acetoxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)C)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)C
InChI	1/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)37-27(24-34-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3
InChI_3D	1S/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)37-27(24-34-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3/p+1/b14-13-/t27-/m1/s1
AuxInfo	1/0/N:6,5,7,8,9,13,17,21,23,19,15,11,2,1,10,14,18,22,20,16,12,24,25,26,27,3,28,4,29,31,32,30,33,34,36,37,35,38/E:(3,4,5)(32,33)/CRV:29+1,32-1/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;;;;s1;s2;s4;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19s21;;s24;;;s26s27;s7s8s9s24;;d3;d4;;s3s26;s4s28;s25;s27;s30d33s36s37;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;/rC:;-.5,-.866,0;-3.7679,9.7942,0;-4,6.9282,0;-2.9019,10.2942,0;-8.5,-.866,0;-9.866,13.3564,0;-8.5,12.9904,0;-10.232,11.9904,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-8.866,11.6244,0;-8.366,10.7583,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-9.366,12.4904,0;-8.232,8.5263,0;-4.634,10.2942,0;-3.5,7.7942,0;-6.5,9.5263,0;-3.7679,8.7942,0;-5,6.9282,0;-7.866,9.8923,0;-6.866,8.1603,0;-7.366,9.0263,0;.5,0,0;-.25,-1.299,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-2.4689,10.5442,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-10.299,13.1064,0;-9.433,13.6064,0;-10.116,13.7894,0;-8.25,12.5574,0;-8.75,13.4234,0;-8.067,13.2404,0;-9.982,11.5574,0;-10.482,12.4234,0;-10.6651,11.7404,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.299,11.3744,0;-8.433,11.8744,0;-7.933,11.0083,0;-8.799,10.5083,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.799,7.0442,0;-5.75,8.2272,0;
Duplicates	ChEBI187699_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187699_s0.sdf