CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108388_s0_p7 (8964)

Formula C₁₁H₁₄NO₄

MW 224.24

InChIKey WNZRZDOZYWFTOC-OIELTUMNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -0.4055

PSA 102.24

MR 57.7977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.49053

PM7_Total_Energy_ev -2909.74698

PM7_Electronic_Energy_ev -18599.84491

PM7_Dipole_Debye 4.97936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.925

PM7_LUMO_Energy_ev 3.89

PM7_COSMO_Area_square_ang 222.42

PM7_COSMO_Volue_cubic_ang 253.78

PM7_Electron_Affinity_ev -3.89

PM7_Ionization_Energy_ev 5.925

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -1.0175

PM7_Electronigativity_ev 1.0175

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 0.10548204279164544

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-3-[(~{R})-azaniumyl(carboxylato)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate

SMILES C1=CC2CCC1C(C2C(C(=O)[O-])[NH3+])C(=O)[O-]

Canonical_SMILES [NH3+][C@H]([C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)O)C=C2)C(=O)O

InChI 1/C11H15NO4/c12-9(11(15)16)7-5-1-3-6(4-2-5)8(7)10(13)14/h1,3,5-9H,2,4,12H2,(H,13,14)(H,15,16)/p-1/fC11H14NO4/h12H/q-1

InChI_3D 1S/C11H15NO4/c12-9(11(15)16)7-5-1-3-6(4-2-5)8(7)10(13)14/h1,3,5-9H,2,4,12H2,(H,13,14)(H,15,16)/p+1/t5-,6+,7-,8-,9-/m1/s1

AuxInfo 1/1/N:2,6,1,5,8,7,10,9,11,3,4,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:d1;;;;s5;s1s5;s2s6;s3s7;s8s9;s4s10;s11;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;.0282,1.4032,0;1.0543,-1.6102,0;1.743,2.0311,0;-1.9631,.0354,0;-1.9631,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4589,.0354,0;.4589,1.4385,0;.8046,2.3768,0;1.1504,3.3152,0;.41,-2.375,0;1.9127,1.0456,0;2.0387,-1.7858,0;2.5116,2.6708,0;.4533,-.211,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;-.7521,2.6473,0;.9514,.1217,0;.9511,1.3507,0;.3355,2.5497,0;.6812,3.488,0;1.6195,3.1423,0;1.3233,3.7843,0;

Duplicates CHEMBL108388_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.sdf

Formula	C₁₁H₁₄NO₄
MW	224.24
InChIKey	WNZRZDOZYWFTOC-OIELTUMNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-0.4055
PSA	102.24
MR	57.7977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.49053
PM7_Total_Energy_ev	-2909.74698
PM7_Electronic_Energy_ev	-18599.84491
PM7_Dipole_Debye	4.97936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.925
PM7_LUMO_Energy_ev	3.89
PM7_COSMO_Area_square_ang	222.42
PM7_COSMO_Volue_cubic_ang	253.78
PM7_Electron_Affinity_ev	-3.89
PM7_Ionization_Energy_ev	5.925
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-1.0175
PM7_Electronigativity_ev	1.0175
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	0.10548204279164544
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-3-[(~{R})-azaniumyl(carboxylato)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILES	C1=CC2CCC1C(C2C(C(=O)[O-])[NH3+])C(=O)[O-]
Canonical_SMILES	[NH3+][C@H]([C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)O)C=C2)C(=O)O
InChI	1/C11H15NO4/c12-9(11(15)16)7-5-1-3-6(4-2-5)8(7)10(13)14/h1,3,5-9H,2,4,12H2,(H,13,14)(H,15,16)/p-1/fC11H14NO4/h12H/q-1
InChI_3D	1S/C11H15NO4/c12-9(11(15)16)7-5-1-3-6(4-2-5)8(7)10(13)14/h1,3,5-9H,2,4,12H2,(H,13,14)(H,15,16)/p+1/t5-,6+,7-,8-,9-/m1/s1
AuxInfo	1/1/N:2,6,1,5,8,7,10,9,11,3,4,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHH/rB:d1;;;;s5;s1s5;s2s6;s3s7;s8s9;s4s10;s11;d3;d4;s3;s4;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;.0282,1.4032,0;1.0543,-1.6102,0;1.743,2.0311,0;-1.9631,.0354,0;-1.9631,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4589,.0354,0;.4589,1.4385,0;.8046,2.3768,0;1.1504,3.3152,0;.41,-2.375,0;1.9127,1.0456,0;2.0387,-1.7858,0;2.5116,2.6708,0;.4533,-.211,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;-2.4553,1.3507,0;-2.136,1.9077,0;-.7521,-1.1591,0;-.7521,2.6473,0;.9514,.1217,0;.9511,1.3507,0;.3355,2.5497,0;.6812,3.488,0;1.6195,3.1423,0;1.3233,3.7843,0;
Duplicates	CHEMBL108388_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p7.sdf