CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17050_s0 (6104)

Formula C₃H₇O₇P

MW 186.06

InChIKey OSJPPGNTCRNQQC-JYGMYEITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP -1.4588

PSA 134.1

MR 31.5407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.42841

PM7_Total_Energy_ev -2709.03615

PM7_Electronic_Energy_ev -11594.11954

PM7_Dipole_Debye 3.14898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 182.69

PM7_COSMO_Volue_cubic_ang 179.74

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 9.798

PM7_Global_Hardness_ev 4.899

PM7_Global_Softness_ev 0.20412329046744235

PM7_Chemical_Potential_ev -5.531

PM7_Electronigativity_ev 5.531

PM7_Back_Donation_Energy_ev -1.22475

PM7_Electrophilicity_ev 3.1222658705858337

OPENEYE_Name (2~{S})-2-hydroxy-3-phosphonooxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)O)O)O

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

InChI 1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,7,4,6,5,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,7,6,4,8,9,5,10,11/E:(7,8)/rA:18cCCCOOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;s3;;;s2;d5s8s9s10;s2;s2;s3;s6;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;-.5,.866,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;

Duplicates ChEBI17050_s0;ChEBI17794

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.sdf

Formula	C₃H₇O₇P
MW	186.06
InChIKey	OSJPPGNTCRNQQC-JYGMYEITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	-1.4588
PSA	134.1
MR	31.5407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.42841
PM7_Total_Energy_ev	-2709.03615
PM7_Electronic_Energy_ev	-11594.11954
PM7_Dipole_Debye	3.14898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	182.69
PM7_COSMO_Volue_cubic_ang	179.74
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	9.798
PM7_Global_Hardness_ev	4.899
PM7_Global_Softness_ev	0.20412329046744235
PM7_Chemical_Potential_ev	-5.531
PM7_Electronigativity_ev	5.531
PM7_Back_Donation_Energy_ev	-1.22475
PM7_Electrophilicity_ev	3.1222658705858337
OPENEYE_Name	(2~{S})-2-hydroxy-3-phosphonooxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)O)O)O
Canonical_SMILES	OC(=O)[C@H](COP(=O)(O)O)O
InChI	1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,7,4,6,5,8,9,10,11/E:(5,6)(7,8,9)/F:2,3,1,7,6,4,8,9,5,10,11/E:(7,8)/rA:18cCCCOOOOOOOPHHHHHHH/rB:;s1s2;d1;;s1;s3;;;s2;d5s8s9s10;s2;s2;s3;s6;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-4.3301,0;-.5,.866,0;.366,-1.366,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-1.5,-2.5981,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-.701,-3.7141,0;
Duplicates	ChEBI17050_s0;ChEBI17794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17050_s0.sdf