CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7315 (3277)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey RJZFGBNKPOVCHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.7227

PSA 31.23

MR 73.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.65415

PM7_Total_Energy_ev -2821.6027

PM7_Electronic_Energy_ev -19337.37087

PM7_Dipole_Debye 3.61569

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 260.81

PM7_COSMO_Volue_cubic_ang 290.82

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.85048291571754

OPENEYE_Name 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one

SMILES c1ccc2c(c1)c3c(c(=O)n2C)C=CC(O3)(C)C

Canonical_SMILES Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C

InChI 1/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3

InChI_3D 1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,7,8,5,10,6,9,11,12,16,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;s8;s12;s12;;s6s11s15;d11;s9s12;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;4.5383,.8534,0;5.0414,-.0275,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;1.5231,2.6011,0;2.0203,1.7335,0;3.5324,2.5965,0;3.5212,-.8973,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;1.0893,2.3525,0;1.9569,2.8497,0;1.2745,3.0349,0;

Duplicates ChEBI7315

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	RJZFGBNKPOVCHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.7227
PSA	31.23
MR	73.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.65415
PM7_Total_Energy_ev	-2821.6027
PM7_Electronic_Energy_ev	-19337.37087
PM7_Dipole_Debye	3.61569
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	260.81
PM7_COSMO_Volue_cubic_ang	290.82
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.85048291571754
OPENEYE_Name	2,2,6-trimethylpyrano[3,2-c]quinolin-5-one
SMILES	c1ccc2c(c1)c3c(c(=O)n2C)C=CC(O3)(C)C
Canonical_SMILES	Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C
InChI	1/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
InChI_3D	1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,7,8,5,10,6,9,11,12,16,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;s8;s12;s12;;s6s11s15;d11;s9s12;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;4.5383,.8534,0;5.0414,-.0275,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;1.5231,2.6011,0;2.0203,1.7335,0;3.5324,2.5965,0;3.5212,-.8973,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;1.0893,2.3525,0;1.9569,2.8497,0;1.2745,3.0349,0;
Duplicates	ChEBI7315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7315.sdf