CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103932 (4049)

Formula C₁₂H₁₆N₂O₃

MW 236.27

InChIKey OGBITTHGJFKWFJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.1816

PSA 71.45

MR 61.8175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.25841

PM7_Total_Energy_ev -2948.77352

PM7_Electronic_Energy_ev -19896.10713

PM7_Dipole_Debye 4.58495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 253.32

PM7_COSMO_Volue_cubic_ang 286.85

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.7902500534073917

OPENEYE_Name ~{N}-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]acetamide

SMILES c1cncc2c1OC(C(C2NC(=O)C)O)(C)C

Canonical_SMILES O[C@H]1[C@H](NC(=O)C)c2cnccc2OC1(C)C

InChI 1/C12H16N2O3/c1-7(15)14-10-8-6-13-5-4-9(8)17-12(2,3)11(10)16/h4-6,10-11,16H,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H16N2O3/c1-7(15)14-10-8-6-13-5-4-9(8)17-12(2,3)11(10)16/h4-6,10-11,16H,1-3H3,(H,14,15)/t10-,11+/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,6,4,5,7,8,9,13,14,15,17,16/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;s4;s7;s8;s6;s9;s9;s2d3;s6s7;d6;s5s9;s8;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s17;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;-.0894,-2.7819,0;-.871,-.5012,0;;-.0013,1.0056,0;.553,-3.5483,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;.2532,-1.8424,0;-1.0743,-2.955,0;-.8736,1.51,0;.9847,.174,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;-1.1922,-.8843,0;.1708,-.4699,0;.9362,-3.2271,0;.1698,-3.8695,0;.8742,-3.9315,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;.7456,-1.7558,0;1.3063,-.2089,0;

Duplicates CHEMBL103932

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.sdf

Formula	C₁₂H₁₆N₂O₃
MW	236.27
InChIKey	OGBITTHGJFKWFJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.1816
PSA	71.45
MR	61.8175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.25841
PM7_Total_Energy_ev	-2948.77352
PM7_Electronic_Energy_ev	-19896.10713
PM7_Dipole_Debye	4.58495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	253.32
PM7_COSMO_Volue_cubic_ang	286.85
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.7902500534073917
OPENEYE_Name	~{N}-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]acetamide
SMILES	c1cncc2c1OC(C(C2NC(=O)C)O)(C)C
Canonical_SMILES	O[C@H]1[C@H](NC(=O)C)c2cnccc2OC1(C)C
InChI	1/C12H16N2O3/c1-7(15)14-10-8-6-13-5-4-9(8)17-12(2,3)11(10)16/h4-6,10-11,16H,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H16N2O3/c1-7(15)14-10-8-6-13-5-4-9(8)17-12(2,3)11(10)16/h4-6,10-11,16H,1-3H3,(H,14,15)/t10-,11+/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,6,4,5,7,8,9,13,14,15,17,16/E:(2,3)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;s4;s7;s8;s6;s9;s9;s2d3;s6s7;d6;s5s9;s8;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s17;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;-.0894,-2.7819,0;-.871,-.5012,0;;-.0013,1.0056,0;.553,-3.5483,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;.2532,-1.8424,0;-1.0743,-2.955,0;-.8736,1.51,0;.9847,.174,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;-1.1922,-.8843,0;.1708,-.4699,0;.9362,-3.2271,0;.1698,-3.8695,0;.8742,-3.9315,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;.7456,-1.7558,0;1.3063,-.2089,0;
Duplicates	CHEMBL103932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103932.sdf