CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184201_s0_p0 (98927)

Formula C₂₃H₄₈NO₇P

MW 481.61

InChIKey YYSFNFUXDNVHFT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 79

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.4288

PSA 130.28

MR 130.235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.46432

PM7_Total_Energy_ev -5905.0787

PM7_Electronic_Energy_ev -60049.31315

PM7_Dipole_Debye 3.84921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 466.71

PM7_COSMO_Volue_cubic_ang 677.26

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.636932261640798

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

SMILES C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)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/h26H

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)/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:3,4,7,10,12,14,15,13,11,8,5,1,2,6,9,16,17,18,20,21,19,23,22,24,26,27,25,28,29,30,31,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-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;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;

Duplicates ChEBI184201_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.sdf

Formula	C₂₃H₄₈NO₇P
MW	481.61
InChIKey	YYSFNFUXDNVHFT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	79
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.4288
PSA	130.28
MR	130.235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.46432
PM7_Total_Energy_ev	-5905.0787
PM7_Electronic_Energy_ev	-60049.31315
PM7_Dipole_Debye	3.84921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	466.71
PM7_COSMO_Volue_cubic_ang	677.26
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.636932261640798
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxyheptadec-6-enoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)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/h26H
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)/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:3,4,7,10,12,14,15,13,11,8,5,1,2,6,9,16,17,18,20,21,19,23,22,24,26,27,25,28,29,30,31,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-11.5,-3.866,0;-11.5,-2.866,0;-5.5,-.866,0;-7.5,-.866,0;-9.5,-.866,0;-4.5,-.866,0;-8.5,-.866,0;-11.5,-4.866,0;-12.5,-.866,0;-8.5,-1.866,0;-11.5,.134,0;-4.5,-1.866,0;-6.5,-.866,0;-11.5,-1.866,0;-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;-11,-3.866,0;-12,-3.866,0;-12,-2.866,0;-11,-2.866,0;-5.5,-1.366,0;-5.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-4.5,-.366,0;-8.5,-.366,0;-11.067,-5.116,0;-11.933,-5.116,0;-8.067,-2.116,0;-11.933,.384,0;
Duplicates	ChEBI184201_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184201_s0_p0.sdf