CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191271_s0_p0 (105108)

Formula C₁₈H₃₄NO₁₀P

MW 455.44

InChIKey MIQYPPGTNIFAPO-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 22

Unbranched_Chain 5

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 1

XLogP3 0

XLogP -0.96

logP 2.8478

PSA 181.49

MR 107.684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.97416

PM7_Total_Energy_ev -5989.39147

PM7_Electronic_Energy_ev -52666.67126

PM7_Dipole_Debye 3.03904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 436.35

PM7_COSMO_Volue_cubic_ang 553.98

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.9822956255879585

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

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

Canonical_SMILES CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC

InChI 1/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1

AuxInfo 1/1/N:4,5,8,9,12,13,10,11,6,7,15,16,14,18,17,1,2,3,19,20,21,22,24,23,25,26,29,28,27,30/E:(22,23)(24,25)/F:4,5,8,9,12,13,10,11,6,7,15,16,14,18,17,1,2,3,19,20,21,24,22,25,23,26,29,28,27,30/rA:64cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8s10;s9s11;;;;s3s14;s15s16;s17;d1;d2;d3;;s3;;s1s15;s2s18;s14;s16;d23s25s28s29;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;s18;s19;s19;s24;s25;/rC:;-1.634,2.366,0;-4.5,3.866,0;-2.5,-4.3301,0;-1.634,7.366,0;-.5,-.866,0;-1.634,3.366,0;-2,-3.4641,0;-1.634,6.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.134,7.366,0;-2.134,7.366,0;-1.634,7.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.134,6.366,0;-1.134,6.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.134,5.366,0;-1.134,5.366,0;-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 ChEBI191271_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.sdf

Formula	C₁₈H₃₄NO₁₀P
MW	455.44
InChIKey	MIQYPPGTNIFAPO-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	22
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	-0.96
logP	2.8478
PSA	181.49
MR	107.684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.97416
PM7_Total_Energy_ev	-5989.39147
PM7_Electronic_Energy_ev	-52666.67126
PM7_Dipole_Debye	3.03904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	436.35
PM7_COSMO_Volue_cubic_ang	553.98
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.9822956255879585
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2,3-di(hexanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC
InChI	1/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
AuxInfo	1/1/N:4,5,8,9,12,13,10,11,6,7,15,16,14,18,17,1,2,3,19,20,21,22,24,23,25,26,29,28,27,30/E:(22,23)(24,25)/F:4,5,8,9,12,13,10,11,6,7,15,16,14,18,17,1,2,3,19,20,21,24,22,25,23,26,29,28,27,30/rA:64cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8s10;s9s11;;;;s3s14;s15s16;s17;d1;d2;d3;;s3;;s1s15;s2s18;s14;s16;d23s25s28s29;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;s18;s19;s19;s24;s25;/rC:;-1.634,2.366,0;-4.5,3.866,0;-2.5,-4.3301,0;-1.634,7.366,0;-.5,-.866,0;-1.634,3.366,0;-2,-3.4641,0;-1.634,6.366,0;-1,-1.7321,0;-1.634,4.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.134,7.366,0;-2.134,7.366,0;-1.634,7.866,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.134,6.366,0;-1.134,6.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.134,5.366,0;-1.134,5.366,0;-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	ChEBI191271_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p0.sdf