CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195161 (108356)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey ANTYWKFHKPMJLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.1196

PSA 47.03

MR 59.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.01872

PM7_Total_Energy_ev -2549.6726

PM7_Electronic_Energy_ev -15971.74392

PM7_Dipole_Debye 4.90956

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 233.72

PM7_COSMO_Volue_cubic_ang 252.13

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -5.604

PM7_Electronigativity_ev 5.604

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 3.421749400740902

OPENEYE_Name 2,3,4,5,6,7-hexahydroacridine-1,8-dione

SMILES c1c2c(nc3c1C(=O)CCC3)CCCC2=O

Canonical_SMILES O=C1CCCc2c1cc1C(=O)CCCc1n2

InChI 1/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2

InChI_3D 1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2

AuxInfo 1/0/N:12,13,8,9,10,11,1,2,3,4,5,6,7,14,15,16/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;d4s5;d6;d7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;2.5999,1.0067,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;-.1701,-1.4759,0;-.4925,-.9194,0;5.7083,-.9188,0;5.3861,-1.4754,0;

Duplicates ChEBI195161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	ANTYWKFHKPMJLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.1196
PSA	47.03
MR	59.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.01872
PM7_Total_Energy_ev	-2549.6726
PM7_Electronic_Energy_ev	-15971.74392
PM7_Dipole_Debye	4.90956
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	233.72
PM7_COSMO_Volue_cubic_ang	252.13
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-5.604
PM7_Electronigativity_ev	5.604
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	3.421749400740902
OPENEYE_Name	2,3,4,5,6,7-hexahydroacridine-1,8-dione
SMILES	c1c2c(nc3c1C(=O)CCC3)CCCC2=O
Canonical_SMILES	O=C1CCCc2c1cc1C(=O)CCCc1n2
InChI	1/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2
InChI_3D	1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2
AuxInfo	1/0/N:12,13,8,9,10,11,1,2,3,4,5,6,7,14,15,16/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s2;s3;s4;s5;s6;s7;s8s10;s9s11;d4s5;d6;d7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;2.5999,1.0067,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;-.1701,-1.4759,0;-.4925,-.9194,0;5.7083,-.9188,0;5.3861,-1.4754,0;
Duplicates	ChEBI195161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195161.sdf