CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191271_s0_p7 (105109)

Formula C₁₈H₃₃NO₁₀P

MW 454.43

InChIKey MIQYPPGTNIFAPO-FJWHZWMSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.91

logP 1.4307

PSA 183.11

MR 108.942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -587.7974

PM7_Total_Energy_ev -5978.02902

PM7_Electronic_Energy_ev -49742.13551

PM7_Dipole_Debye 20.94971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.172

PM7_LUMO_Energy_ev 2.975

PM7_COSMO_Area_square_ang 454.24

PM7_COSMO_Volue_cubic_ang 542.01

PM7_Electron_Affinity_ev -2.975

PM7_Ionization_Energy_ev 6.172

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -1.5985

PM7_Electronigativity_ev 1.5985

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 0.27934866622936483

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-di(hexanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])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)/p-1/fC18H33NO10P/h19H/q-1

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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-1.634,2.366,0;-8.5,1.866,0;-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;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-9.5,.866,0;1,0,0;-.7679,1.866,0;-7.634,2.366,0;-5.5,1.866,0;-9.366,2.366,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.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;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,.366,0;-2.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-10,.866,0;

Duplicates ChEBI191271_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.sdf

Formula	C₁₈H₃₃NO₁₀P
MW	454.43
InChIKey	MIQYPPGTNIFAPO-FJWHZWMSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.91
logP	1.4307
PSA	183.11
MR	108.942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-587.7974
PM7_Total_Energy_ev	-5978.02902
PM7_Electronic_Energy_ev	-49742.13551
PM7_Dipole_Debye	20.94971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.172
PM7_LUMO_Energy_ev	2.975
PM7_COSMO_Area_square_ang	454.24
PM7_COSMO_Volue_cubic_ang	542.01
PM7_Electron_Affinity_ev	-2.975
PM7_Ionization_Energy_ev	6.172
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-1.5985
PM7_Electronigativity_ev	1.5985
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	0.27934866622936483
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-di(hexanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])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)/p-1/fC18H33NO10P/h19H/q-1
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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;-1.634,2.366,0;-8.5,1.866,0;-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;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-8.5,.866,0;-2.5,.866,0;-9.5,.866,0;1,0,0;-.7679,1.866,0;-7.634,2.366,0;-5.5,1.866,0;-9.366,2.366,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.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;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,.366,0;-2.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-10,.866,0;
Duplicates	ChEBI191271_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191271_s0_p7.sdf