CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190065 (104163)

Formula C₁₇H₁₇NO₄

MW 299.33

InChIKey JXPDGNCKRXEJET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.7063

PSA 57.53

MR 84.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.16519

PM7_Total_Energy_ev -3685.11361

PM7_Electronic_Energy_ev -26731.84493

PM7_Dipole_Debye 4.92241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 313.87

PM7_COSMO_Volue_cubic_ang 353.07

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.998629015937263

OPENEYE_Name (2,2-dimethyl-5-oxo-pyrano[3,2-c]quinolin-6-yl)methyl acetate

SMILES c1ccc2c(c1)c3c(c(=O)n2COC(=O)C)C=CC(O3)(C)C

Canonical_SMILES CC(=O)OCn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C

InChI 1/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3

InChI_3D 1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,7,8,17,12,5,10,6,9,11,13,18,20,19,22,21/E:(2,3)/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;;s8;s12;s13;s13;;s6s11s17;d11;d12;s9s13;s12s17;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/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;1.5287,4.3332,0;4.5328,-.9029,0;1.0315,5.2008,0;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;2.5287,4.33,0;3.5212,-.8973,0;1.0259,3.4688,0;.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;1.4653,5.4494,0;.5976,4.9522,0;.7828,5.6346,0;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;

Duplicates ChEBI190065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.sdf

Formula	C₁₇H₁₇NO₄
MW	299.33
InChIKey	JXPDGNCKRXEJET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.7063
PSA	57.53
MR	84.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.16519
PM7_Total_Energy_ev	-3685.11361
PM7_Electronic_Energy_ev	-26731.84493
PM7_Dipole_Debye	4.92241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	313.87
PM7_COSMO_Volue_cubic_ang	353.07
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.998629015937263
OPENEYE_Name	(2,2-dimethyl-5-oxo-pyrano[3,2-c]quinolin-6-yl)methyl acetate
SMILES	c1ccc2c(c1)c3c(c(=O)n2COC(=O)C)C=CC(O3)(C)C
Canonical_SMILES	CC(=O)OCn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C
InChI	1/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3
InChI_3D	1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,7,8,17,12,5,10,6,9,11,13,18,20,19,22,21/E:(2,3)/rA:39nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;;s8;s12;s13;s13;;s6s11s17;d11;d12;s9s13;s12s17;s1;s2;s3;s4;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/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;1.5287,4.3332,0;4.5328,-.9029,0;1.0315,5.2008,0;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;2.5287,4.33,0;3.5212,-.8973,0;1.0259,3.4688,0;.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;1.4653,5.4494,0;.5976,4.9522,0;.7828,5.6346,0;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;
Duplicates	ChEBI190065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190065.sdf