CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17056_s0 (6106)

Formula C₄H₅O₇P

MW 196.05

InChIKey LPUFGTSGSICQBX-WCJAAGLVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.4647

PSA 130.94

MR 35.7109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.36097

PM7_Total_Energy_ev -2803.24118

PM7_Electronic_Energy_ev -12048.91187

PM7_Dipole_Debye 2.25507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 191.12

PM7_COSMO_Volue_cubic_ang 192.71

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.6525

PM7_Electronigativity_ev 5.6525

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 3.6967206120559992

OPENEYE_Name 2-[carboxy(hydroxy)phosphoryl]oxyprop-2-enoic acid

SMILES C=C(C(=O)O)OP(=O)(C(=O)O)O

Canonical_SMILES C=C(C(=O)O)O[P@](=O)(C(=O)O)O

InChI 1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/f/h5,7,9H

InChI_3D 1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(5,6)(7,8)(9,10)/F:1,2,3,4,8,5,9,6,10,7,11,12/rA:17cCCCCOOOOOOOPHHHHH/rB:d1;s2;;d3;d4;;s3;s4;;s2;s4d7s10s11;s1;s1;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;.5,-2.5981,0;2.5,.866,0;1,-3.4641,0;.134,-1.2321,0;1,1.7321,0;-.5,-2.5981,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,2.1651,0;-.75,-3.0311,0;2.299,-1.9821,0;

Duplicates ChEBI17056_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.sdf

Formula	C₄H₅O₇P
MW	196.05
InChIKey	LPUFGTSGSICQBX-WCJAAGLVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.4647
PSA	130.94
MR	35.7109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.36097
PM7_Total_Energy_ev	-2803.24118
PM7_Electronic_Energy_ev	-12048.91187
PM7_Dipole_Debye	2.25507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	191.12
PM7_COSMO_Volue_cubic_ang	192.71
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.6525
PM7_Electronigativity_ev	5.6525
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	3.6967206120559992
OPENEYE_Name	2-[carboxy(hydroxy)phosphoryl]oxyprop-2-enoic acid
SMILES	C=C(C(=O)O)OP(=O)(C(=O)O)O
Canonical_SMILES	C=C(C(=O)O)O[P@](=O)(C(=O)O)O
InChI	1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/f/h5,7,9H
InChI_3D	1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(5,6)(7,8)(9,10)/F:1,2,3,4,8,5,9,6,10,7,11,12/rA:17cCCCCOOOOOOOPHHHHH/rB:d1;s2;;d3;d4;;s3;s4;;s2;s4d7s10s11;s1;s1;s8;s9;s10;/rC:;1,0,0;1.5,.866,0;.5,-2.5981,0;2.5,.866,0;1,-3.4641,0;.134,-1.2321,0;1,1.7321,0;-.5,-2.5981,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,2.1651,0;-.75,-3.0311,0;2.299,-1.9821,0;
Duplicates	ChEBI17056_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17056_s0.sdf