CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49197_p7 (14192)

Formula C₁₀H₁₀NO₅

MW 224.19

InChIKey OKLGKGPAZUNROU-LEWSNWJFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP -0.8388

PSA 111.47

MR 55.2417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.97892

PM7_Total_Energy_ev -3026.71721

PM7_Electronic_Energy_ev -17467.9337

PM7_Dipole_Debye 7.02564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.292

PM7_LUMO_Energy_ev 2.157

PM7_COSMO_Area_square_ang 228.66

PM7_COSMO_Volue_cubic_ang 246.31

PM7_Electron_Affinity_ev -2.157

PM7_Ionization_Energy_ev 6.292

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -2.0675

PM7_Electronigativity_ev 2.0675

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 0.5059245176944017

OPENEYE_Name (5~{S},6~{S})-6-azaniumyl-5-(1-carboxylatovinyloxy)cyclohexa-1,3-diene-1-carboxylate

SMILES C1=CC(C(C(=C1)C(=O)[O-])[NH3+])OC(=C)C(=O)[O-]

Canonical_SMILES C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1[NH3+])C(=O)O

InChI 1/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/fC10H10NO5/h11H/q-1

InChI_3D 1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:5,1,2,3,7,4,9,10,8,6,11,13,15,12,14,16/E:(12,13)(14,15)/F:m/E:m/rA:26cCCCCCCCCCCN+OOO-O-OHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s10;d6;d8;s6;s8;s7s9;s1;s2;s3;s5;s5;s9;s10;s11;s11;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;4.347,-.4213,0;.8675,3.2629,0;3.362,-.594,0;3.0191,-1.5333,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;1.7335,3.7629,0;2.0341,-1.706,0;.0015,3.7629,0;3.6611,-2.3,0;2.72,.1727,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.668,-.8046,0;4.5185,.0484,0;1.9051,-.4702,0;2.2272,.9174,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;

Duplicates ChEBI49197_p7;ChEBI58792

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.sdf

Formula	C₁₀H₁₀NO₅
MW	224.19
InChIKey	OKLGKGPAZUNROU-LEWSNWJFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	-0.8388
PSA	111.47
MR	55.2417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.97892
PM7_Total_Energy_ev	-3026.71721
PM7_Electronic_Energy_ev	-17467.9337
PM7_Dipole_Debye	7.02564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.292
PM7_LUMO_Energy_ev	2.157
PM7_COSMO_Area_square_ang	228.66
PM7_COSMO_Volue_cubic_ang	246.31
PM7_Electron_Affinity_ev	-2.157
PM7_Ionization_Energy_ev	6.292
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-2.0675
PM7_Electronigativity_ev	2.0675
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	0.5059245176944017
OPENEYE_Name	(5~{S},6~{S})-6-azaniumyl-5-(1-carboxylatovinyloxy)cyclohexa-1,3-diene-1-carboxylate
SMILES	C1=CC(C(C(=C1)C(=O)[O-])[NH3+])OC(=C)C(=O)[O-]
Canonical_SMILES	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1[NH3+])C(=O)O
InChI	1/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/fC10H10NO5/h11H/q-1
InChI_3D	1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:5,1,2,3,7,4,9,10,8,6,11,13,15,12,14,16/E:(12,13)(14,15)/F:m/E:m/rA:26cCCCCCCCCCCN+OOO-O-OHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s10;d6;d8;s6;s8;s7s9;s1;s2;s3;s5;s5;s9;s10;s11;s11;s11;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;4.347,-.4213,0;.8675,3.2629,0;3.362,-.594,0;3.0191,-1.5333,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;1.7335,3.7629,0;2.0341,-1.706,0;.0015,3.7629,0;3.6611,-2.3,0;2.72,.1727,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.668,-.8046,0;4.5185,.0484,0;1.9051,-.4702,0;2.2272,.9174,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;
Duplicates	ChEBI49197_p7;ChEBI58792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p7.sdf