CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15798_p0 (5184)

Formula C₉H₁₉N₂O₈P

MW 314.23

InChIKey BOLRFGHAQSWKGO-LDNKKULLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP -1.0571

PSA 178.22

MR 65.605

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.64862

PM7_Total_Energy_ev -4276.24004

PM7_Electronic_Energy_ev -28763.10613

PM7_Dipole_Debye 5.44178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 302

PM7_COSMO_Volue_cubic_ang 347.11

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 3.0495301624766715

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-phosphonooxy-ethyl] (2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]propanoate

SMILES C(=O)(C(C)N)NC(C(=O)OC(CO)COP(=O)(O)O)C

Canonical_SMILES OC[C@H](OC(=O)[C@H](NC(=O)[C@H](N)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)/f/h11,15-16H

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)/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:3,4,5,6,7,8,9,1,2,10,11,15,12,13,16,17,14,19,18,20/E:(15,16)/rA:39cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/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;s16;s17;/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;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-3.2321,2,0;-1.0981,7.3301,0;.634,5.3301,0;

Duplicates ChEBI15798_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.sdf

Formula	C₉H₁₉N₂O₈P
MW	314.23
InChIKey	BOLRFGHAQSWKGO-LDNKKULLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	-1.0571
PSA	178.22
MR	65.605
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.64862
PM7_Total_Energy_ev	-4276.24004
PM7_Electronic_Energy_ev	-28763.10613
PM7_Dipole_Debye	5.44178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	302
PM7_COSMO_Volue_cubic_ang	347.11
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	3.0495301624766715
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-phosphonooxy-ethyl] (2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]propanoate
SMILES	C(=O)(C(C)N)NC(C(=O)OC(CO)COP(=O)(O)O)C
Canonical_SMILES	OC[C@H](OC(=O)[C@H](NC(=O)[C@H](N)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)/f/h11,15-16H
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)/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:3,4,5,6,7,8,9,1,2,10,11,15,12,13,16,17,14,19,18,20/E:(15,16)/rA:39cCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/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;s16;s17;/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;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-3.2321,2,0;-1.0981,7.3301,0;.634,5.3301,0;
Duplicates	ChEBI15798_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15798_p0.sdf