CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42941_p0 (13183)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey KCYCGNHQFGTGSS-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 1.0677

PSA 83.63

MR 68.3882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.37126

PM7_Total_Energy_ev -3044.52372

PM7_Electronic_Energy_ev -20633.85709

PM7_Dipole_Debye 3.88952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 248.54

PM7_COSMO_Volue_cubic_ang 281.34

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.516686599423631

OPENEYE_Name (2~{S},11~{S})-11-amino-12-oxo-1-azatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-carboxylic acid

SMILES c1cc2c3c(c1)CC(N3C(=O)C(CC2)N)C(=O)O

Canonical_SMILES N[C@H]1CCc2c3N(C1=O)[C@@H](Cc3ccc2)C(=O)O

InChI 1/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/f/h17H

InChI_3D 1S/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,9,11,10,4,5,12,13,6,7,8,15,14,16,17,18/E:(17,18)/F:1,2,3,9,11,10,4,5,12,13,6,7,8,15,14,16,18,17/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;s9;s7s11;s8s10;s6s7s13;s12;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5053,-3.4617,0;4.2944,-1.7046,0;-.5738,-2.6096,0;2.4781,-1.0739,0;-.2934,-3.5694,0;.6319,-3.9487,0;2.5827,-2.0685,0;1.6691,-2.4752,0;1.8029,-5.2492,0;2.323,-4.0373,0;4.9636,-2.4478,0;4.6035,-.7536,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.0105,-2.8531,0;-.9084,-2.238,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.3753,-4.0627,0;-.7925,-3.5993,0;.3441,-4.3575,0;2.7372,-2.544,0;1.6484,-5.7247,0;2.292,-5.1452,0;5.0925,-.6496,0;

Duplicates ChEBI42941_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	KCYCGNHQFGTGSS-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	1.0677
PSA	83.63
MR	68.3882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.37126
PM7_Total_Energy_ev	-3044.52372
PM7_Electronic_Energy_ev	-20633.85709
PM7_Dipole_Debye	3.88952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	248.54
PM7_COSMO_Volue_cubic_ang	281.34
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.516686599423631
OPENEYE_Name	(2~{S},11~{S})-11-amino-12-oxo-1-azatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILES	c1cc2c3c(c1)CC(N3C(=O)C(CC2)N)C(=O)O
Canonical_SMILES	N[C@H]1CCc2c3N(C1=O)[C@@H](Cc3ccc2)C(=O)O
InChI	1/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/f/h17H
InChI_3D	1S/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,9,11,10,4,5,12,13,6,7,8,15,14,16,17,18/E:(17,18)/F:1,2,3,9,11,10,4,5,12,13,6,7,8,15,14,16,18,17/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;s9;s7s11;s8s10;s6s7s13;s12;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5053,-3.4617,0;4.2944,-1.7046,0;-.5738,-2.6096,0;2.4781,-1.0739,0;-.2934,-3.5694,0;.6319,-3.9487,0;2.5827,-2.0685,0;1.6691,-2.4752,0;1.8029,-5.2492,0;2.323,-4.0373,0;4.9636,-2.4478,0;4.6035,-.7536,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.0105,-2.8531,0;-.9084,-2.238,0;2.5304,-.5767,0;2.9781,-1.0739,0;-.3753,-4.0627,0;-.7925,-3.5993,0;.3441,-4.3575,0;2.7372,-2.544,0;1.6484,-5.7247,0;2.292,-5.1452,0;5.0925,-.6496,0;
Duplicates	ChEBI42941_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p0.sdf