CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49197_p0 (14191)

Formula C₁₀H₁₁NO₅

MW 225.2

InChIKey OKLGKGPAZUNROU-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 0.5783

PSA 109.85

MR 53.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.92479

PM7_Total_Energy_ev -3038.18925

PM7_Electronic_Energy_ev -17765.22965

PM7_Dipole_Debye 2.98633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 234.07

PM7_COSMO_Volue_cubic_ang 257.43

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -5.5635

PM7_Electronigativity_ev 5.5635

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 3.556535935884178

OPENEYE_Name (5~{S},6~{S})-6-amino-5-(1-carboxyvinyloxy)cyclohexa-1,3-diene-1-carboxylic acid

SMILES C1=CC(C(C(=C1)C(=O)O)N)OC(=C)C(=O)O

Canonical_SMILES C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)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)/f/h12,14H

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)/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:5,1,2,3,7,4,9,10,8,6,11,15,13,14,12,16/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s10;d6;d8;s6;s8;s7s9;s1;s2;s3;s5;s5;s9;s10;s11;s11;s14;s15;/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;2.0807,1.9435,0;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;1.7608,2.3278,0;2.5735,2.0284,0;.0015,4.2629,0;4.1536,-2.2136,0;

Duplicates ChEBI49197_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.sdf

Formula	C₁₀H₁₁NO₅
MW	225.2
InChIKey	OKLGKGPAZUNROU-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	0.5783
PSA	109.85
MR	53.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.92479
PM7_Total_Energy_ev	-3038.18925
PM7_Electronic_Energy_ev	-17765.22965
PM7_Dipole_Debye	2.98633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	234.07
PM7_COSMO_Volue_cubic_ang	257.43
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-5.5635
PM7_Electronigativity_ev	5.5635
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	3.556535935884178
OPENEYE_Name	(5~{S},6~{S})-6-amino-5-(1-carboxyvinyloxy)cyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(C(C(=C1)C(=O)O)N)OC(=C)C(=O)O
Canonical_SMILES	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)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)/f/h12,14H
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)/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:5,1,2,3,7,4,9,10,8,6,11,15,13,14,12,16/rA:27cCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s10;d6;d8;s6;s8;s7s9;s1;s2;s3;s5;s5;s9;s10;s11;s11;s14;s15;/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;2.0807,1.9435,0;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;1.7608,2.3278,0;2.5735,2.0284,0;.0015,4.2629,0;4.1536,-2.2136,0;
Duplicates	ChEBI49197_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49197_p0.sdf