CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15798_p7 (5185)

Formula C₉H₁₈N₂O₈P

MW 313.22

InChIKey BOLRFGHAQSWKGO-NVCIKPEINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.77

logP -2.4742

PSA 179.84

MR 66.8627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.38427

PM7_Total_Energy_ev -4261.62812

PM7_Electronic_Energy_ev -29550.51345

PM7_Dipole_Debye 15.57085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.665

PM7_LUMO_Energy_ev 2.744

PM7_COSMO_Area_square_ang 281.64

PM7_COSMO_Volue_cubic_ang 338.76

PM7_Electron_Affinity_ev -2.744

PM7_Ionization_Energy_ev 3.665

PM7_Energy_Gap_ev 6.409

PM7_Global_Hardness_ev 3.2045

PM7_Global_Softness_ev 0.31206116398814165

PM7_Chemical_Potential_ev -0.4605

PM7_Electronigativity_ev 0.4605

PM7_Back_Donation_Energy_ev -0.801125

PM7_Electrophilicity_ev 0.03308788422530816

OPENEYE_Name [(2~{S})-2-[(2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]propanoyl]oxy-3-hydroxy-propyl] phosphate

SMILES C(=O)(C(C)[NH3+])NC(C(=O)OC(CO)COP(=O)([O-])[O-])C

Canonical_SMILES OC[C@H](OC(=O)[C@H](NC(=O)[C@H]([NH3+])C)C)COP(=O)(O)O

InChI 1/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/fC9H18N2O8P/h10-11H/q-1

InChI_3D 1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p+1/t5-,6-,7+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,15,12,13,14,16,17,19,18,20/E:(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCN+NOOOOO-O-OOPHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;s7;s1s8;d1;d2;;s5;;;s2s9;s6;d14s16s17s19;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s15;s10;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-1.232,4.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;.268,7.1962,0;-2.7321,2,0;-1.0981,6.8301,0;.634,5.8301,0;-.866,3.2321,0;-.732,5.4641,0;-.232,6.3301,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-1.799,2.616,0;-.799,4.3481,0;-1.6651,4.8481,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-3.2321,2,0;-1.799,-.116,0;

Duplicates ChEBI15798_p7;ChEBI57517

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.sdf

Formula	C₉H₁₈N₂O₈P
MW	313.22
InChIKey	BOLRFGHAQSWKGO-NVCIKPEINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.77
logP	-2.4742
PSA	179.84
MR	66.8627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.38427
PM7_Total_Energy_ev	-4261.62812
PM7_Electronic_Energy_ev	-29550.51345
PM7_Dipole_Debye	15.57085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.665
PM7_LUMO_Energy_ev	2.744
PM7_COSMO_Area_square_ang	281.64
PM7_COSMO_Volue_cubic_ang	338.76
PM7_Electron_Affinity_ev	-2.744
PM7_Ionization_Energy_ev	3.665
PM7_Energy_Gap_ev	6.409
PM7_Global_Hardness_ev	3.2045
PM7_Global_Softness_ev	0.31206116398814165
PM7_Chemical_Potential_ev	-0.4605
PM7_Electronigativity_ev	0.4605
PM7_Back_Donation_Energy_ev	-0.801125
PM7_Electrophilicity_ev	0.03308788422530816
OPENEYE_Name	[(2~{S})-2-[(2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]propanoyl]oxy-3-hydroxy-propyl] phosphate
SMILES	C(=O)(C(C)[NH3+])NC(C(=O)OC(CO)COP(=O)([O-])[O-])C
Canonical_SMILES	OC[C@H](OC(=O)[C@H](NC(=O)[C@H]([NH3+])C)C)COP(=O)(O)O
InChI	1/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p-1/fC9H18N2O8P/h10-11H/q-1
InChI_3D	1S/C9H19N2O8P/c1-5(10)8(13)11-6(2)9(14)19-7(3-12)4-18-20(15,16)17/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H2,15,16,17)/p+1/t5-,6-,7+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,15,12,13,14,16,17,19,18,20/E:(15,16,17)/F:m/E:m/rA:38cCCCCCCCCCN+NOOOOO-O-OOPHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;s7;s1s8;d1;d2;;s5;;;s2s9;s6;d14s16s17s19;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s15;s10;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-1.232,4.5981,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;.268,7.1962,0;-2.7321,2,0;-1.0981,6.8301,0;.634,5.8301,0;-.866,3.2321,0;-.732,5.4641,0;-.232,6.3301,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-1.799,2.616,0;-.799,4.3481,0;-1.6651,4.8481,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-3.2321,2,0;-1.799,-.116,0;
Duplicates	ChEBI15798_p7;ChEBI57517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p7.sdf