CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197438 (2540308)

Formula C₁₃H₁₄N₂O₂

MW 230.27

InChIKey FCZHQYHREYJBEA-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.3711

PSA 54.86

MR 67.2467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.94531

PM7_Total_Energy_ev -2750.02094

PM7_Electronic_Energy_ev -18475.18486

PM7_Dipole_Debye 5.60641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 238.58

PM7_COSMO_Volue_cubic_ang 269.04

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.9374922293676313

OPENEYE_Name 10,10-dimethyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-triene-2,4-dione

SMILES c1cc2c3c(c1)C(CCn3c(=O)[nH]c2=O)(C)C

Canonical_SMILES O=c1[nH]c(=O)c2c3n1CCC(c3ccc2)(C)C

InChI 1/C13H14N2O2/c1-13(2)6-7-15-10-8(4-3-5-9(10)13)11(16)14-12(15)17/h3-5H,6-7H2,1-2H3,(H,14,16,17)/f/h14H

InChI_3D 1S/C13H14N2O2/c1-13(2)6-7-15-10-8(4-3-5-9(10)13)11(16)14-12(15)17/h3-5H,6-7H2,1-2H3,(H,14,16,17)

AuxInfo 1/1/N:12,13,1,2,3,9,10,4,5,6,7,8,11,14,15,16,17/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s9;s5s9;s11;s11;s7s8;s6s8s10;d7;d8;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.7576,3.0193,0;2.6132,1.498,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;4.1056,-1.5337,0;3.3356,-2.1718,0;4.0396,-2.2377,0;1.5758,-.9447,0;2.3385,-1.5914,0;1.6338,-1.6494,0;1.7631,3.5193,0;

Duplicates CHEMBL5197438

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.sdf

Formula	C₁₃H₁₄N₂O₂
MW	230.27
InChIKey	FCZHQYHREYJBEA-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.3711
PSA	54.86
MR	67.2467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.94531
PM7_Total_Energy_ev	-2750.02094
PM7_Electronic_Energy_ev	-18475.18486
PM7_Dipole_Debye	5.60641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	238.58
PM7_COSMO_Volue_cubic_ang	269.04
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.9374922293676313
OPENEYE_Name	10,10-dimethyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-triene-2,4-dione
SMILES	c1cc2c3c(c1)C(CCn3c(=O)[nH]c2=O)(C)C
Canonical_SMILES	O=c1[nH]c(=O)c2c3n1CCC(c3ccc2)(C)C
InChI	1/C13H14N2O2/c1-13(2)6-7-15-10-8(4-3-5-9(10)13)11(16)14-12(15)17/h3-5H,6-7H2,1-2H3,(H,14,16,17)/f/h14H
InChI_3D	1S/C13H14N2O2/c1-13(2)6-7-15-10-8(4-3-5-9(10)13)11(16)14-12(15)17/h3-5H,6-7H2,1-2H3,(H,14,16,17)
AuxInfo	1/1/N:12,13,1,2,3,9,10,4,5,6,7,8,11,14,15,16,17/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s9;s5s9;s11;s11;s7s8;s6s8s10;d7;d8;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;.8761,2.5245,0;2.6262,2.5061,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6039,-.5053,0;3.7206,-1.8527,0;1.9572,-1.268,0;1.7576,3.0193,0;2.6132,1.498,0;.0145,3.032,0;3.4979,2.9961,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;4.1056,-1.5337,0;3.3356,-2.1718,0;4.0396,-2.2377,0;1.5758,-.9447,0;2.3385,-1.5914,0;1.6338,-1.6494,0;1.7631,3.5193,0;
Duplicates	CHEMBL5197438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197438.sdf