CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8146_s0 (3642)

Formula C₄H₇O₇P

MW 198.07

InChIKey FPQJGWWGSNGINK-JKKKRHIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 1

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 -1.61

logP -0.9451

PSA 134.1

MR 35.8737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.11474

PM7_Total_Energy_ev -2831.17383

PM7_Electronic_Energy_ev -12721.53386

PM7_Dipole_Debye 1.85293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 193.35

PM7_COSMO_Volue_cubic_ang 197.96

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.557193456614509

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

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

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

InChI 1/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/f/h6,8-9H

InChI_3D 1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,8,5,7,6,9,10,11,12/E:(6,7)(8,9,10)/F:1,2,4,3,8,7,5,9,10,6,11,12/E:(8,9)/rA:19cCCCCOOOOOOOPHHHHHHH/rB:d1;;s2s3;d3;;s3;s4;;;s2;d6s9s10s11;s1;s1;s4;s7;s8;s9;s10;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;.5,-2.5981,0;3,1.7321,0;2.366,.366,0;.134,-1.2321,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;3.25,2.1651,0;2.366,-.134,0;-.299,-1.4821,0;2.299,-1.9821,0;

Duplicates ChEBI8146_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.sdf

Formula	C₄H₇O₇P
MW	198.07
InChIKey	FPQJGWWGSNGINK-JKKKRHIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	1
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	-1.61
logP	-0.9451
PSA	134.1
MR	35.8737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.11474
PM7_Total_Energy_ev	-2831.17383
PM7_Electronic_Energy_ev	-12721.53386
PM7_Dipole_Debye	1.85293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	193.35
PM7_COSMO_Volue_cubic_ang	197.96
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.557193456614509
OPENEYE_Name	(2~{S})-2-hydroxy-3-phosphonooxy-but-3-enoic acid
SMILES	C=C(C(C(=O)O)O)OP(=O)(O)O
Canonical_SMILES	OC(=O)[C@H](C(=C)OP(=O)(O)O)O
InChI	1/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/f/h6,8-9H
InChI_3D	1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,8,5,7,6,9,10,11,12/E:(6,7)(8,9,10)/F:1,2,4,3,8,7,5,9,10,6,11,12/E:(8,9)/rA:19cCCCCOOOOOOOPHHHHHHH/rB:d1;;s2s3;d3;;s3;s4;;;s2;d6s9s10s11;s1;s1;s4;s7;s8;s9;s10;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;.5,-2.5981,0;3,1.7321,0;2.366,.366,0;.134,-1.2321,0;1.866,-2.2321,0;1.5,-.866,0;1,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;3.25,2.1651,0;2.366,-.134,0;-.299,-1.4821,0;2.299,-1.9821,0;
Duplicates	ChEBI8146_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8146_s0.sdf