CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108388_s0_p0 (8963)

Formula C₁₁H₁₅NO₄

MW 225.24

InChIKey WNZRZDOZYWFTOC-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.79

logP 1.0116

PSA 100.62

MR 56.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.90317

PM7_Total_Energy_ev -2921.52199

PM7_Electronic_Energy_ev -18795.1028

PM7_Dipole_Debye 2.58717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 230.02

PM7_COSMO_Volue_cubic_ang 264.28

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 10.483

PM7_Global_Hardness_ev 5.2415

PM7_Global_Softness_ev 0.19078508060669655

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.310375

PM7_Electrophilicity_ev 2.31897646189068

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-3-[(~{R})-amino(carboxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

SMILES C1=CC2CCC1C(C2C(C(=O)O)N)C(=O)O

Canonical_SMILES N[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)/f/h13,15H

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)/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:2,6,1,5,8,7,10,9,11,3,4,12,15,13,16,14/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s15;s16;/rC:;.0282,1.4032,0;1.0543,-1.6102,0;2.0023,2.7348,0;-1.9631,.0354,0;-1.9631,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4589,.0354,0;.4589,1.4385,0;1.0639,3.0806,0;1.4097,4.0189,0;2.0387,-1.7858,0;2.172,1.7493,0;.41,-2.375,0;2.7709,3.3746,0;.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;.5948,3.2534,0;1.0898,4.4032,0;1.9024,4.1038,0;.5801,-2.8452,0;3.24,3.2017,0;

Duplicates CHEMBL108388_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.sdf

Formula	C₁₁H₁₅NO₄
MW	225.24
InChIKey	WNZRZDOZYWFTOC-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.79
logP	1.0116
PSA	100.62
MR	56.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.90317
PM7_Total_Energy_ev	-2921.52199
PM7_Electronic_Energy_ev	-18795.1028
PM7_Dipole_Debye	2.58717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	230.02
PM7_COSMO_Volue_cubic_ang	264.28
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	10.483
PM7_Global_Hardness_ev	5.2415
PM7_Global_Softness_ev	0.19078508060669655
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.310375
PM7_Electrophilicity_ev	2.31897646189068
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-3-[(~{R})-amino(carboxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILES	C1=CC2CCC1C(C2C(C(=O)O)N)C(=O)O
Canonical_SMILES	N[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)/f/h13,15H
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)/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:2,6,1,5,8,7,10,9,11,3,4,12,15,13,16,14/rA:31cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/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;s15;s16;/rC:;.0282,1.4032,0;1.0543,-1.6102,0;2.0023,2.7348,0;-1.9631,.0354,0;-1.9631,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;.4589,.0354,0;.4589,1.4385,0;1.0639,3.0806,0;1.4097,4.0189,0;2.0387,-1.7858,0;2.172,1.7493,0;.41,-2.375,0;2.7709,3.3746,0;.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;.5948,3.2534,0;1.0898,4.4032,0;1.9024,4.1038,0;.5801,-2.8452,0;3.24,3.2017,0;
Duplicates	CHEMBL108388_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108388_s0_p0.sdf