CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192919 (2535367)

Formula C₁₆H₂₀N₂O₄

MW 304.35

InChIKey GAKSSMRBSZZAKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 0.8098

PSA 84.58

MR 82.8506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.68425

PM7_Total_Energy_ev -3788.73043

PM7_Electronic_Energy_ev -27668.3662

PM7_Dipole_Debye 4.47523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 320.6

PM7_COSMO_Volue_cubic_ang 357.38

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.715203640746693

OPENEYE_Name 3-[(2~{R})-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

SMILES c1cc2c3c(c1)nc(c(=O)n3CCC2(C)C)OCC(CO)O

Canonical_SMILES OC[C@H](COc1nc2cccc3c2n(c1=O)CCC3(C)C)O

InChI 1/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3

InChI_3D 1S/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:12,13,1,2,3,9,10,14,15,16,4,5,6,7,8,11,17,18,20,21,19,22/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14s15;s5d7;s6s8s10;d8;s14;s16;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;6.9502,.973,0;5.2125,-.0172,0;6.0814,.4779,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;7.819,1.4681,0;6.5765,-.3909,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;6.7027,1.4074,0;7.1977,.5386,0;5.4601,-.4516,0;4.965,.4172,0;5.8338,.9123,0;7.8219,1.9681,0;7.0764,-.3938,0;

Duplicates CHEMBL5192919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.sdf

Formula	C₁₆H₂₀N₂O₄
MW	304.35
InChIKey	GAKSSMRBSZZAKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	0.8098
PSA	84.58
MR	82.8506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.68425
PM7_Total_Energy_ev	-3788.73043
PM7_Electronic_Energy_ev	-27668.3662
PM7_Dipole_Debye	4.47523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	320.6
PM7_COSMO_Volue_cubic_ang	357.38
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.715203640746693
OPENEYE_Name	3-[(2~{R})-2,3-dihydroxypropoxy]-10,10-dimethyl-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
SMILES	c1cc2c3c(c1)nc(c(=O)n3CCC2(C)C)OCC(CO)O
Canonical_SMILES	OC[C@H](COc1nc2cccc3c2n(c1=O)CCC3(C)C)O
InChI	1/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3
InChI_3D	1S/C16H20N2O4/c1-16(2)6-7-18-13-11(16)4-3-5-12(13)17-14(15(18)21)22-9-10(20)8-19/h3-5,10,19-20H,6-9H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:12,13,1,2,3,9,10,14,15,16,4,5,6,7,8,11,17,18,20,21,19,22/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;;s14s15;s5d7;s6s8s10;d8;s14;s16;s7s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s20;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4805,-.0074,0;3.4848,1.0014,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;6.9502,.973,0;5.2125,-.0172,0;6.0814,.4779,0;2.6039,-.5053,0;2.6132,1.498,0;4.3505,1.502,0;7.819,1.4681,0;6.5765,-.3909,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;6.7027,1.4074,0;7.1977,.5386,0;5.4601,-.4516,0;4.965,.4172,0;5.8338,.9123,0;7.8219,1.9681,0;7.0764,-.3938,0;
Duplicates	CHEMBL5192919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192919.sdf