CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192272_s0_p0 (105905)

Formula C₁₃H₂₄NO₁₀P

MW 385.31

InChIKey UNJJBGNPUUVVFQ-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 17

Unbranched_Chain 3

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 -3.43

logP 0.8973

PSA 181.49

MR 83.6495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.86093

PM7_Total_Energy_ev -5239.42839

PM7_Electronic_Energy_ev -40059.07239

PM7_Dipole_Debye 2.64922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 367.64

PM7_COSMO_Volue_cubic_ang 443.28

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 9.582

PM7_Global_Hardness_ev 4.791

PM7_Global_Softness_ev 0.2087246921310791

PM7_Chemical_Potential_ev -5.365

PM7_Electronigativity_ev 5.365

PM7_Back_Donation_Energy_ev -1.19775

PM7_Electrophilicity_ev 3.0038848883322897

OPENEYE_Name (2~{R})-2-amino-3-[[(2~{R})-2-butanoyloxy-3-propanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=O)(CC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CC

InChI 1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1

AuxInfo 1/1/N:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,17,19,18,20,21,24,23,22,25/E:(17,18)(19,20)/F:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,19,17,20,18,21,24,23,22,25/rA:49cCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2;s5s7;;;;s3s9;s10s11;s12;d1;d2;d3;;s3;;s1s10;s2s13;s9;s11;d18s20s23s24;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s19;s20;/rC:;-1.634,2.366,0;-4.5,3.866,0;-1,-1.7321,0;-1.634,5.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,4.366,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.134,5.366,0;-1.134,5.366,0;-1.634,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,4.366,0;-2.134,4.366,0;-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 ChEBI192272_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.sdf

Formula	C₁₃H₂₄NO₁₀P
MW	385.31
InChIKey	UNJJBGNPUUVVFQ-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	17
Unbranched_Chain	3
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	-3.43
logP	0.8973
PSA	181.49
MR	83.6495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.86093
PM7_Total_Energy_ev	-5239.42839
PM7_Electronic_Energy_ev	-40059.07239
PM7_Dipole_Debye	2.64922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	367.64
PM7_COSMO_Volue_cubic_ang	443.28
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	9.582
PM7_Global_Hardness_ev	4.791
PM7_Global_Softness_ev	0.2087246921310791
PM7_Chemical_Potential_ev	-5.365
PM7_Electronigativity_ev	5.365
PM7_Back_Donation_Energy_ev	-1.19775
PM7_Electrophilicity_ev	3.0038848883322897
OPENEYE_Name	(2~{R})-2-amino-3-[[(2~{R})-2-butanoyloxy-3-propanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CC
InChI	1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1
AuxInfo	1/1/N:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,17,19,18,20,21,24,23,22,25/E:(17,18)(19,20)/F:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,19,17,20,18,21,24,23,22,25/rA:49cCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2;s5s7;;;;s3s9;s10s11;s12;d1;d2;d3;;s3;;s1s10;s2s13;s9;s11;d18s20s23s24;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s19;s20;/rC:;-1.634,2.366,0;-4.5,3.866,0;-1,-1.7321,0;-1.634,5.366,0;-.5,-.866,0;-1.634,3.366,0;-1.634,4.366,0;-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;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.134,5.366,0;-1.134,5.366,0;-1.634,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,4.366,0;-2.134,4.366,0;-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	ChEBI192272_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p0.sdf