CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184201_s0_p7 (98928)

Formula C₂₃H₄₈NO₇P

MW 481.61

InChIKey YYSFNFUXDNVHFT-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.0117

PSA 131.9

MR 131.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.2917

PM7_Total_Energy_ev -5904.21748

PM7_Electronic_Energy_ev -58524.7674

PM7_Dipole_Debye 8.53441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 487.78

PM7_COSMO_Volue_cubic_ang 653.79

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -4.0615

PM7_Electronigativity_ev 4.0615

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 1.7067545007759959

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyheptadec-6-enoxy]propyl] phosphate

SMILES C(=CCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC

InChI 1/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(28-2)21-29-19-22(25)20-31-32(26,27)30-18-17-24/h12-13,22-23,25H,3-11,14-21,24H2,1-2H3,(H,26,27)/f/h24H

InChI_3D 1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(28-2)21-29-19-22(25)20-31-32(26,27)30-18-17-24/h12-13,22-23,25H,3-11,14-21,24H2,1-2H3,(H,26,27)/p+1/b13-12-/t22-,23+/m1/s1

AuxInfo 1/1/N:3,4,7,10,12,14,15,13,11,8,5,1,2,6,9,16,17,18,20,21,19,23,22,24,26,25,27,28,29,30,31,32/E:(26,27)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;;s17;;;;s16s19;s20s21;s17;;s23;;s4s22;s19s20;s18;s21;d25s27s30s31;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s23;s24;s24;s26;s24;/rC:;-.5,-.866,0;-5,8.6603,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-1,1.7321,0;-2.5,-.866,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-15.5,-.866,0;-11.5,.134,0;-8.5,.134,0;-11.5,-1.866,0;-4.5,-1.866,0;-6.5,-.866,0;-12.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-4.5,-.366,0;-8.5,-1.366,0;-15.5,-.366,0;-15.5,-1.366,0;-8.067,.384,0;-16,-.866,0;

Duplicates ChEBI184201_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.sdf

Formula	C₂₃H₄₈NO₇P
MW	481.61
InChIKey	YYSFNFUXDNVHFT-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.0117
PSA	131.9
MR	131.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.2917
PM7_Total_Energy_ev	-5904.21748
PM7_Electronic_Energy_ev	-58524.7674
PM7_Dipole_Debye	8.53441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	487.78
PM7_COSMO_Volue_cubic_ang	653.79
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-4.0615
PM7_Electronigativity_ev	4.0615
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	1.7067545007759959
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyheptadec-6-enoxy]propyl] phosphate
SMILES	C(=CCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(28-2)21-29-19-22(25)20-31-32(26,27)30-18-17-24/h12-13,22-23,25H,3-11,14-21,24H2,1-2H3,(H,26,27)/f/h24H
InChI_3D	1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(28-2)21-29-19-22(25)20-31-32(26,27)30-18-17-24/h12-13,22-23,25H,3-11,14-21,24H2,1-2H3,(H,26,27)/p+1/b13-12-/t22-,23+/m1/s1
AuxInfo	1/1/N:3,4,7,10,12,14,15,13,11,8,5,1,2,6,9,16,17,18,20,21,19,23,22,24,26,25,27,28,29,30,31,32/E:(26,27)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8;s10;s11;s12;s13s14;s9;;s17;;;;s16s19;s20s21;s17;;s23;;s4s22;s19s20;s18;s21;d25s27s30s31;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s23;s24;s24;s26;s24;/rC:;-.5,-.866,0;-5,8.6603,0;-4.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-4.5,7.7942,0;-1,1.7321,0;-2.5,-.866,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-14.5,-.866,0;-13.5,-.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-15.5,-.866,0;-11.5,.134,0;-8.5,.134,0;-11.5,-1.866,0;-4.5,-1.866,0;-6.5,-.866,0;-12.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-4,-2.866,0;-5,-2.866,0;-4.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-1.366,0;-3.5,-.366,0;-14.5,-.366,0;-14.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-4.5,-.366,0;-8.5,-1.366,0;-15.5,-.366,0;-15.5,-1.366,0;-8.067,.384,0;-16,-.866,0;
Duplicates	ChEBI184201_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p7.sdf