CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178342_s0 (94474)

Formula C₅H₁₂NO₆P

MW 213.13

InChIKey CKXSSEHWXMVQRZ-NAUKKEPTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -1.0164

PSA 125.9

MR 42.3846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.0328

PM7_Total_Energy_ev -2913.51969

PM7_Electronic_Energy_ev -14435.95534

PM7_Dipole_Debye 3.56061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 221.07

PM7_COSMO_Volue_cubic_ang 230.64

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 9.421

PM7_Global_Hardness_ev 4.7105

PM7_Global_Softness_ev 0.21229168878038424

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.177625

PM7_Electrophilicity_ev 2.892858534125889

OPENEYE_Name 2-[[(2~{S})-2-hydroxypropanoyl]amino]ethyl dihydrogen phosphate

SMILES C(=O)(C(C)O)NCCOP(=O)(O)O

Canonical_SMILES O=C([C@@H](O)C)NCCOP(=O)(O)O

InChI 1/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)/f/h6,9-10H

InChI_3D 1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10,11,12,13/E:(9,10,11)/F:2,3,4,5,1,6,9,7,10,11,8,12,13/E:(9,10)/rA:25cCCCCCNOOOOOOPHHHHHHHHHHHH/rB:;;s3;s1s2;s1s3;d1;;s5;;;s4;d8s10s11s12;s2;s2;s2;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;.366,-1.366,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;2,5.1962,0;-1.366,-.366,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;-1,.866,0;-1.799,-.616,0;2.799,4.0801,0;.201,4.5801,0;

Duplicates ChEBI178342_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.sdf

Formula	C₅H₁₂NO₆P
MW	213.13
InChIKey	CKXSSEHWXMVQRZ-NAUKKEPTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-1.0164
PSA	125.9
MR	42.3846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.0328
PM7_Total_Energy_ev	-2913.51969
PM7_Electronic_Energy_ev	-14435.95534
PM7_Dipole_Debye	3.56061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	221.07
PM7_COSMO_Volue_cubic_ang	230.64
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	9.421
PM7_Global_Hardness_ev	4.7105
PM7_Global_Softness_ev	0.21229168878038424
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.177625
PM7_Electrophilicity_ev	2.892858534125889
OPENEYE_Name	2-[[(2~{S})-2-hydroxypropanoyl]amino]ethyl dihydrogen phosphate
SMILES	C(=O)(C(C)O)NCCOP(=O)(O)O
Canonical_SMILES	O=C([C@@H](O)C)NCCOP(=O)(O)O
InChI	1/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)/f/h6,9-10H
InChI_3D	1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10,11,12,13/E:(9,10,11)/F:2,3,4,5,1,6,9,7,10,11,8,12,13/E:(9,10)/rA:25cCCCCCNOOOOOOPHHHHHHHHHHHH/rB:;;s3;s1s2;s1s3;d1;;s5;;;s4;d8s10s11s12;s2;s2;s2;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;.366,-1.366,0;0,1.7321,0;.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;2,5.1962,0;-1.366,-.366,0;2.366,3.8301,0;.634,4.8301,0;1,3.4641,0;1.5,4.3301,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-.75,-1.299,0;-1,.866,0;-1.799,-.616,0;2.799,4.0801,0;.201,4.5801,0;
Duplicates	ChEBI178342_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178342_s0.sdf