CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42941_p7 (13184)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey KCYCGNHQFGTGSS-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -0.3494

PSA 85.25

MR 69.6459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.54594

PM7_Total_Energy_ev -3043.16275

PM7_Electronic_Energy_ev -21047.66567

PM7_Dipole_Debye 10.86332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 241.16

PM7_COSMO_Volue_cubic_ang 276.21

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 2.646441740412979

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

SMILES c1cc2c3c(c1)CC(N3C(=O)C(CC2)[NH3+])C(=O)[O-]

Canonical_SMILES [NH3+][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/h14H

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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/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;s15;/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;1.301,-4.6918,0;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;1.6726,-4.3573,0;.9295,-5.0264,0;1.6356,-5.0634,0;

Duplicates ChEBI42941_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	KCYCGNHQFGTGSS-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-0.3494
PSA	85.25
MR	69.6459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.54594
PM7_Total_Energy_ev	-3043.16275
PM7_Electronic_Energy_ev	-21047.66567
PM7_Dipole_Debye	10.86332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	241.16
PM7_COSMO_Volue_cubic_ang	276.21
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	2.646441740412979
OPENEYE_Name	(2~{S},11~{S})-11-azaniumyl-12-oxo-1-azatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-carboxylate
SMILES	c1cc2c3c(c1)CC(N3C(=O)C(CC2)[NH3+])C(=O)[O-]
Canonical_SMILES	[NH3+][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/h14H
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)/p+1/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:m/E:m/rA:32cCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/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;s15;/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;1.301,-4.6918,0;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;1.6726,-4.3573,0;.9295,-5.0264,0;1.6356,-5.0634,0;
Duplicates	ChEBI42941_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42941_p7.sdf