CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191884_s0_p0 (105605)

Formula C₂₆H₅₀NO₁₀P

MW 567.66

InChIKey LRIPXDCMGANCAE-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 30

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3

logP 5.9686

PSA 181.49

MR 146.141

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.74627

PM7_Total_Energy_ev -7188.90637

PM7_Electronic_Energy_ev -73206.80961

PM7_Dipole_Debye 3.97192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 576.81

PM7_COSMO_Volue_cubic_ang 772.96

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 3.0366564845704755

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2,3-di(decanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=O)(CCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/t22-,23+/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,30,32,31,33,34,37,36,35,38/E:(30,31)(32,33)/F:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,32,30,33,31,34,37,36,35,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;;;s3s22;s23s24;s25;d1;d2;d3;;s3;;s1s23;s2s26;s22;s24;d31s33s36s37;s4;s4;s4;s5;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;s22;s23;s23;s24;s24;s25;s26;s27;s27;s32;s33;/rC:;-1.634,2.366,0;-4.5,3.866,0;-4.5,-7.7942,0;-1.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,10.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,8.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-4,4.7321,0;-6.5,.866,0;-4,3,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,8.366,0;-1.134,8.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,7.366,0;-1.134,7.366,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6,3.866,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-3.5,3,0;-5.933,-.384,0;

Duplicates ChEBI191884_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.sdf

Formula	C₂₆H₅₀NO₁₀P
MW	567.66
InChIKey	LRIPXDCMGANCAE-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	30
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3
logP	5.9686
PSA	181.49
MR	146.141
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.74627
PM7_Total_Energy_ev	-7188.90637
PM7_Electronic_Energy_ev	-73206.80961
PM7_Dipole_Debye	3.97192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	576.81
PM7_COSMO_Volue_cubic_ang	772.96
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	3.0366564845704755
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2,3-di(decanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/t22-,23+/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,30,32,31,33,34,37,36,35,38/E:(30,31)(32,33)/F:4,5,8,9,12,13,16,17,20,21,18,19,14,15,10,11,6,7,23,24,22,26,25,1,2,3,27,28,29,32,30,33,31,34,37,36,35,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17s19;;;;s3s22;s23s24;s25;d1;d2;d3;;s3;;s1s23;s2s26;s22;s24;d31s33s36s37;s4;s4;s4;s5;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;s22;s23;s23;s24;s24;s25;s26;s27;s27;s32;s33;/rC:;-1.634,2.366,0;-4.5,3.866,0;-4.5,-7.7942,0;-1.634,11.366,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,10.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,8.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-5.5,2.866,0;-1.5,.866,0;-3.5,.866,0;-5.5,3.866,0;-2.5,.866,0;-5.5,4.866,0;1,0,0;-.7679,1.866,0;-4,4.7321,0;-6.5,.866,0;-4,3,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-5.5,1.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,8.366,0;-1.134,8.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,7.366,0;-1.134,7.366,0;-6,2.866,0;-5,2.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6,3.866,0;-2.5,.366,0;-5.067,5.116,0;-5.933,5.116,0;-3.5,3,0;-5.933,-.384,0;
Duplicates	ChEBI191884_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191884_s0_p0.sdf