CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16273_s0_p0_t1 (5513)

Formula C₄H₆NO₇P

MW 211.07

InChIKey CDXMQGRDBLKTGD-KFUGGMMKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.38

logP -1.8082

PSA 161.74

MR 40.2488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.79987

PM7_Total_Energy_ev -3004.41449

PM7_Electronic_Energy_ev -14207.76653

PM7_Dipole_Debye 3.57951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.532

PM7_LUMO_Energy_ev 7.19

PM7_COSMO_Area_square_ang 186.2

PM7_COSMO_Volue_cubic_ang 188.85

PM7_Electron_Affinity_ev -7.19

PM7_Ionization_Energy_ev 1.532

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev 2.829

PM7_Electronigativity_ev -2.829

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 0.917592409997707

OPENEYE_Name (~{E})-2-azaniumyl-3-hydroxy-4-phosphonatooxy-but-2-enoate

SMILES C(=C(COP(=O)([O-])[O-])O)(C(=O)[O-])[NH3+]

Canonical_SMILES O/C(=C(C(=O)O)/[NH3+])/COP(=O)(O)O

InChI 1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H6NO7P/h5H/q-2

InChI_3D 1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h6H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/b3-2+

AuxInfo 1/1/N:4,2,1,3,5,11,6,9,7,8,10,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:19nCCCCN+O-O-O-OOOOPHHHHHH/rB:w1;s1;s2;s1;s3;;;d3;;s2;s4;s7s8d10s12;s4;s4;s5;s5;s5;s11;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;0,-1.7321,0;3,3.4641,0;3.366,2.0981,0;-1.5,-.866,0;1.634,3.0981,0;1.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.067,1.116,0;1.933,.616,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;

Duplicates ChEBI16273_s0_p0_t1;ChEBI16273_s0_p7_t1;ChEBI64186_p0_t1;ChEBI64186_p7_t1;ChEBI77851_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.sdf

Formula	C₄H₆NO₇P
MW	211.07
InChIKey	CDXMQGRDBLKTGD-KFUGGMMKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.38
logP	-1.8082
PSA	161.74
MR	40.2488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.79987
PM7_Total_Energy_ev	-3004.41449
PM7_Electronic_Energy_ev	-14207.76653
PM7_Dipole_Debye	3.57951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.532
PM7_LUMO_Energy_ev	7.19
PM7_COSMO_Area_square_ang	186.2
PM7_COSMO_Volue_cubic_ang	188.85
PM7_Electron_Affinity_ev	-7.19
PM7_Ionization_Energy_ev	1.532
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	2.829
PM7_Electronigativity_ev	-2.829
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	0.917592409997707
OPENEYE_Name	(~{E})-2-azaniumyl-3-hydroxy-4-phosphonatooxy-but-2-enoate
SMILES	C(=C(COP(=O)([O-])[O-])O)(C(=O)[O-])[NH3+]
Canonical_SMILES	O/C(=C(C(=O)O)/[NH3+])/COP(=O)(O)O
InChI	1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/fC4H6NO7P/h5H/q-2
InChI_3D	1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h6H,1,5H2,(H,7,8)(H2,9,10,11)/p+1/b3-2+
AuxInfo	1/1/N:4,2,1,3,5,11,6,9,7,8,10,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:19nCCCCN+O-O-O-OOOOPHHHHHH/rB:w1;s1;s2;s1;s3;;;d3;;s2;s4;s7s8d10s12;s4;s4;s5;s5;s5;s11;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;0,-1.7321,0;3,3.4641,0;3.366,2.0981,0;-1.5,-.866,0;1.634,3.0981,0;1.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.067,1.116,0;1.933,.616,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,-1.299,0;
Duplicates	ChEBI16273_s0_p0_t1;ChEBI16273_s0_p7_t1;ChEBI64186_p0_t1;ChEBI64186_p7_t1;ChEBI77851_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16273_s0_p0_t1.sdf