CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5094 (2145)

Formula C₁₄H₁₃NO₂

MW 227.26

InChIKey PXNMNABLQWUMCX-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.7123

PSA 42.09

MR 68.6897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.32032

PM7_Total_Energy_ev -2671.95575

PM7_Electronic_Energy_ev -17402.55885

PM7_Dipole_Debye 4.01113

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 244.59

PM7_COSMO_Volue_cubic_ang 270.18

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.963765182186235

OPENEYE_Name 2,2-dimethyl-6~{H}-pyrano[3,2-c]quinolin-5-one

SMILES c1ccc2c(c1)c3c(c(=O)[nH]2)C=CC(O3)(C)C

Canonical_SMILES O=c1[nH]c2ccccc2c2c1C=CC(O2)(C)C

InChI 1/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)

AuxInfo 1/1/N:13,14,1,2,3,4,7,8,5,10,6,9,11,12,15,16,17/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;s8;s12;s12;s6s11;d11;s9s12;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;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;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;1.7717,2.1673,0;

Duplicates ChEBI5094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.sdf

Formula	C₁₄H₁₃NO₂
MW	227.26
InChIKey	PXNMNABLQWUMCX-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.7123
PSA	42.09
MR	68.6897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.32032
PM7_Total_Energy_ev	-2671.95575
PM7_Electronic_Energy_ev	-17402.55885
PM7_Dipole_Debye	4.01113
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	244.59
PM7_COSMO_Volue_cubic_ang	270.18
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.963765182186235
OPENEYE_Name	2,2-dimethyl-6~{H}-pyrano[3,2-c]quinolin-5-one
SMILES	c1ccc2c(c1)c3c(c(=O)[nH]2)C=CC(O3)(C)C
Canonical_SMILES	O=c1[nH]c2ccccc2c2c1C=CC(O2)(C)C
InChI	1/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
AuxInfo	1/1/N:13,14,1,2,3,4,7,8,5,10,6,9,11,12,15,16,17/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s7d9;s10;s8;s12;s12;s6s11;d11;s9s12;s1;s2;s3;s4;s7;s8;s13;s13;s13;s14;s14;s14;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;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;1.7717,2.1673,0;
Duplicates	ChEBI5094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5094.sdf