CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15338_s0_p0 (4897)

Formula C₆H₁₄NO₇P

MW 243.15

InChIKey JPCGABBYVSDYMQ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.9527

PSA 149.12

MR 48.1823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.98725

PM7_Total_Energy_ev -3358.18742

PM7_Electronic_Energy_ev -18355.30462

PM7_Dipole_Debye 2.72867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 251.46

PM7_COSMO_Volue_cubic_ang 262.84

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.9155525987525985

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

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

Canonical_SMILES OC[C@H](OC(=O)[C@H](N)C)COP(=O)(O)O

InChI 1/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/t4-,5+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,10,8,9,11,12,14,13,15/E:(10,11,12)/F:2,3,4,5,6,1,7,10,8,11,12,9,14,13,15/E:(10,11)/rA:29cCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s3;;;s1s6;s4;d9s11s12s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;/rC:;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;-1.7321,2.7321,0;-2.5981,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.25,2.1651,0;-1.366,.134,0;-1.799,-.616,0;2.1651,.9821,0;-2.3481,4.5311,0;-2.8481,1.933,0;

Duplicates ChEBI15338_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.sdf

Formula	C₆H₁₄NO₇P
MW	243.15
InChIKey	JPCGABBYVSDYMQ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.9527
PSA	149.12
MR	48.1823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.98725
PM7_Total_Energy_ev	-3358.18742
PM7_Electronic_Energy_ev	-18355.30462
PM7_Dipole_Debye	2.72867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	251.46
PM7_COSMO_Volue_cubic_ang	262.84
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.9155525987525985
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-phosphonooxy-ethyl] (2~{R})-2-aminopropanoate
SMILES	C(=O)(C(C)N)OC(CO)COP(=O)(O)O
Canonical_SMILES	OC[C@H](OC(=O)[C@H](N)C)COP(=O)(O)O
InChI	1/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C6H14NO7P/c1-4(7)6(9)14-5(2-8)3-13-15(10,11)12/h4-5,8H,2-3,7H2,1H3,(H2,10,11,12)/t4-,5+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,10,8,9,11,12,14,13,15/E:(10,11,12)/F:2,3,4,5,6,1,7,10,8,11,12,9,14,13,15/E:(10,11)/rA:29cCCCCCCNOOOOOOOPHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5;d1;;s3;;;s1s6;s4;d9s11s12s14;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s10;s11;s12;/rC:;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;1,0,0;-3.4641,3.7321,0;1.7321,.7321,0;-2.0981,4.0981,0;-3.0981,2.366,0;-.5,.866,0;-1.7321,2.7321,0;-2.5981,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-.75,-1.299,0;.25,2.1651,0;-1.366,.134,0;-1.799,-.616,0;2.1651,.9821,0;-2.3481,4.5311,0;-2.8481,1.933,0;
Duplicates	ChEBI15338_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15338_s0_p0.sdf