CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31819_s0 (9810)

Formula C₂₀H₂₂N₂O₄

MW 354.4

InChIKey ZAKRMJAETCUYKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.8214

PSA 68.73

MR 96.919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.54371

PM7_Total_Energy_ev -4307.08261

PM7_Electronic_Energy_ev -32363.80688

PM7_Dipole_Debye 5.25937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 388.06

PM7_COSMO_Volue_cubic_ang 426.06

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.408263217654594

OPENEYE_Name [2-(dimethylamino)-2-oxo-ethyl] (2~{R})-2-(2-methyl-5~{H}-chromeno[2,3-b]pyridin-7-yl)propanoate

SMILES c1cc(nc2c1Cc3cc(ccc3O2)C(C(=O)OCC(=O)N(C)C)C)C

Canonical_SMILES O=C([C@@H](c1ccc2c(c1)Cc1c(O2)nc(cc1)C)C)OCC(=O)N(C)C

InChI 1/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3

InChI_3D 1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:15,16,17,18,4,1,2,3,5,14,19,10,20,8,6,7,9,12,11,13,21,22,23,24,26,25/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s5;s2d5;s3d7;s4;d6;;;s6s7;s10;;;;s12;s8s13s16;d10s11;s12s17s18;d12;d13;s9s11;s13s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;0,-1.0057,0;1.7371,-1.0057,0;9.2298,-1.723,0;7.231,.0104,0;2.6012,.5067,0;-.8653,-1.507,0;7.5979,1.3762,0;10.7292,-2.5901,0;10.7304,-.858,0;8.7304,-.8567,0;6.7315,.8768,0;.8679,-1.5033,0;10.2298,-1.7237,0;8.7292,-2.5887,0;6.7304,-.8553,0;2.6038,-1.5046,0;8.231,.0097,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;-.4337,.2487,0;4.3406,1.0094,0;2.2783,.8885,0;2.922,.8902,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;7.8476,.943,0;7.3482,1.8094,0;8.0311,1.6259,0;10.296,-2.8398,0;11.1624,-2.3404,0;10.9789,-3.0233,0;11.1632,-1.1083,0;10.2975,-.6077,0;10.9807,-.4252,0;8.2972,-1.1064,0;9.1635,-.6069,0;6.4818,1.3099,0;

Duplicates ChEBI31819_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.sdf

Formula	C₂₀H₂₂N₂O₄
MW	354.4
InChIKey	ZAKRMJAETCUYKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.8214
PSA	68.73
MR	96.919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.54371
PM7_Total_Energy_ev	-4307.08261
PM7_Electronic_Energy_ev	-32363.80688
PM7_Dipole_Debye	5.25937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	388.06
PM7_COSMO_Volue_cubic_ang	426.06
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.408263217654594
OPENEYE_Name	[2-(dimethylamino)-2-oxo-ethyl] (2~{R})-2-(2-methyl-5~{H}-chromeno[2,3-b]pyridin-7-yl)propanoate
SMILES	c1cc(nc2c1Cc3cc(ccc3O2)C(C(=O)OCC(=O)N(C)C)C)C
Canonical_SMILES	O=C([C@@H](c1ccc2c(c1)Cc1c(O2)nc(cc1)C)C)OCC(=O)N(C)C
InChI	1/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3
InChI_3D	1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:15,16,17,18,4,1,2,3,5,14,19,10,20,8,6,7,9,12,11,13,21,22,23,24,26,25/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s5;s2d5;s3d7;s4;d6;;;s6s7;s10;;;;s12;s8s13s16;d10s11;s12s17s18;d12;d13;s9s11;s13s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:.8679,.5079,0;5.2158,-1.0053,0;4.3422,-1.5068,0;;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;3.4738,-1.0059,0;0,-1.0057,0;1.7371,-1.0057,0;9.2298,-1.723,0;7.231,.0104,0;2.6012,.5067,0;-.8653,-1.507,0;7.5979,1.3762,0;10.7292,-2.5901,0;10.7304,-.858,0;8.7304,-.8567,0;6.7315,.8768,0;.8679,-1.5033,0;10.2298,-1.7237,0;8.7292,-2.5887,0;6.7304,-.8553,0;2.6038,-1.5046,0;8.231,.0097,0;.8679,1.0079,0;5.6486,-1.2558,0;4.3417,-2.0068,0;-.4337,.2487,0;4.3406,1.0094,0;2.2783,.8885,0;2.922,.8902,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;7.8476,.943,0;7.3482,1.8094,0;8.0311,1.6259,0;10.296,-2.8398,0;11.1624,-2.3404,0;10.9789,-3.0233,0;11.1632,-1.1083,0;10.2975,-.6077,0;10.9807,-.4252,0;8.2972,-1.1064,0;9.1635,-.6069,0;6.4818,1.3099,0;
Duplicates	ChEBI31819_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31819_s0.sdf