CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16878 (5973)

Formula C₇H₁₂NO₈P

MW 269.15

InChIKey FCVIHFVSXHOPSW-JPHVHQPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.6173

PSA 160.04

MR 52.8086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.47759

PM7_Total_Energy_ev -3750.60132

PM7_Electronic_Energy_ev -22106.07027

PM7_Dipole_Debye 1.5933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 242.92

PM7_COSMO_Volue_cubic_ang 278.59

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -5.635

PM7_Electronigativity_ev 5.635

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 3.4916675830217727

OPENEYE_Name (2~{S})-2-acetamido-5-oxo-5-phosphonooxy-pentanoic acid

SMILES C(=O)(C)NC(C(=O)O)CCC(=O)OP(=O)(O)O

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CCC(=O)OP(=O)(O)O

InChI 1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/f/h8,11,13-14H

InChI_3D 1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,2,3,8,9,10,11,13,12,14,15,16,17/E:(11,12)(13,14,15)/F:4,6,5,1,7,2,3,8,9,10,13,11,14,15,12,16,17/E:(13,14)/rA:29cCCCCCCCNOOOOOOOOPHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;d1;d2;d3;;s3;;;s2;d12s14s15s16;s4;s4;s4;s5;s5;s6;s6;s7;s8;s13;s14;s15;/rC:;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1,5.1962,0;-1.7321,1.7321,0;3.5,6.0622,0;-.866,3.2321,0;2.134,5.6962,0;3.866,4.6962,0;2.5,4.3301,0;3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2.134,6.1962,0;3.866,4.1962,0;

Duplicates ChEBI16878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.sdf

Formula	C₇H₁₂NO₈P
MW	269.15
InChIKey	FCVIHFVSXHOPSW-JPHVHQPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.6173
PSA	160.04
MR	52.8086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.47759
PM7_Total_Energy_ev	-3750.60132
PM7_Electronic_Energy_ev	-22106.07027
PM7_Dipole_Debye	1.5933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	242.92
PM7_COSMO_Volue_cubic_ang	278.59
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-5.635
PM7_Electronigativity_ev	5.635
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	3.4916675830217727
OPENEYE_Name	(2~{S})-2-acetamido-5-oxo-5-phosphonooxy-pentanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCC(=O)OP(=O)(O)O
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCC(=O)OP(=O)(O)O
InChI	1/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/f/h8,11,13-14H
InChI_3D	1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,2,3,8,9,10,11,13,12,14,15,16,17/E:(11,12)(13,14,15)/F:4,6,5,1,7,2,3,8,9,10,13,11,14,15,12,16,17/E:(13,14)/rA:29cCCCCCCCNOOOOOOOOPHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s1s7;d1;d2;d3;;s3;;;s2;d12s14s15s16;s4;s4;s4;s5;s5;s6;s6;s7;s8;s13;s14;s15;/rC:;1.5,4.3301,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;1,5.1962,0;-1.7321,1.7321,0;3.5,6.0622,0;-.866,3.2321,0;2.134,5.6962,0;3.866,4.6962,0;2.5,4.3301,0;3,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2.134,6.1962,0;3.866,4.1962,0;
Duplicates	ChEBI16878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16878.sdf