CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199739 (2542734)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey PMTOJDUAFPHTAI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.617

PSA 64.23

MR 87.7308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.65324

PM7_Total_Energy_ev -3644.01137

PM7_Electronic_Energy_ev -28339.52504

PM7_Dipole_Debye 7.7273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 317.35

PM7_COSMO_Volue_cubic_ang 368.36

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.575141678086458

OPENEYE_Name 4-(4-hydroxybutyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione

SMILES c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CCCCO

Canonical_SMILES OCCCCn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C

InChI 1/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3

InChI_3D 1S/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3

AuxInfo 1/0/N:12,13,14,15,1,2,3,9,16,10,17,4,5,6,8,7,11,19,18,22,21,20/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;s14;s14;s15;s6s7s10;s5s8s16;d7;d8;s17;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5927,-2.5053,0;2.587,-3.5053,0;2.5983,-1.5053,0;2.5814,-4.5052,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;2.5758,-5.5052,0;-.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;2.0927,-2.5025,0;3.0927,-2.5081,0;3.087,-3.5081,0;2.0871,-3.5024,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0814,-4.508,0;2.0814,-4.5024,0;3.0074,-5.7576,0;

Duplicates CHEMBL5199739

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	PMTOJDUAFPHTAI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.617
PSA	64.23
MR	87.7308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.65324
PM7_Total_Energy_ev	-3644.01137
PM7_Electronic_Energy_ev	-28339.52504
PM7_Dipole_Debye	7.7273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	317.35
PM7_COSMO_Volue_cubic_ang	368.36
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.575141678086458
OPENEYE_Name	4-(4-hydroxybutyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
SMILES	c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CCCCO
Canonical_SMILES	OCCCCn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3
InChI_3D	1S/C17H22N2O3/c1-17(2)8-10-19-14-12(17)6-5-7-13(14)18(9-3-4-11-20)15(21)16(19)22/h5-7,20H,3-4,8-11H2,1-2H3
AuxInfo	1/0/N:12,13,14,15,1,2,3,9,16,10,17,4,5,6,8,7,11,19,18,22,21,20/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s4s9;s11;s11;;s14;s14;s15;s6s7s10;s5s8s16;d7;d8;s17;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5927,-2.5053,0;2.587,-3.5053,0;2.5983,-1.5053,0;2.5814,-4.5052,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;2.5758,-5.5052,0;-.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;2.0927,-2.5025,0;3.0927,-2.5081,0;3.087,-3.5081,0;2.0871,-3.5024,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0814,-4.508,0;2.0814,-4.5024,0;3.0074,-5.7576,0;
Duplicates	CHEMBL5199739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199739.sdf