CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195448 (2538168)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey YKQCKQMOYBXQBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.6829

PSA 39.19

MR 48.1635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.82208

PM7_Total_Energy_ev -2153.32512

PM7_Electronic_Energy_ev -12362.01854

PM7_Dipole_Debye 1.00055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 198.53

PM7_COSMO_Volue_cubic_ang 212.43

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 3.265469831410825

OPENEYE_Name 3,3-dimethyl-2~{H}-pyrano[2,3-b]pyridin-4-one

SMILES c1cc2c(nc1)OCC(C2=O)(C)C

Canonical_SMILES O=C1c2cccnc2OCC1(C)C

InChI 1/C10H11NO2/c1-10(2)6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,6H2,1-2H3

InChI_3D 1S/C10H11NO2/c1-10(2)6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,6H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,7,4,6,5,8,11,12,13/E:(1,2)/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;s6s7;s8;s8;d3s5;d6;s5s7;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;5.1981,.3068,0;4.0725,-1.6425,0;.8679,1.5135,0;2.6037,-1.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.6445,1.4777,0;3.966,.9214,0;5.1111,.7992,0;5.2851,-.1855,0;5.6905,.3939,0;4.5424,-1.4717,0;4.2432,-2.1124,0;3.6025,-1.8132,0;

Duplicates CHEMBL5195448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	YKQCKQMOYBXQBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.6829
PSA	39.19
MR	48.1635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.82208
PM7_Total_Energy_ev	-2153.32512
PM7_Electronic_Energy_ev	-12362.01854
PM7_Dipole_Debye	1.00055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	198.53
PM7_COSMO_Volue_cubic_ang	212.43
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	3.265469831410825
OPENEYE_Name	3,3-dimethyl-2~{H}-pyrano[2,3-b]pyridin-4-one
SMILES	c1cc2c(nc1)OCC(C2=O)(C)C
Canonical_SMILES	O=C1c2cccnc2OCC1(C)C
InChI	1/C10H11NO2/c1-10(2)6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,6H2,1-2H3
InChI_3D	1S/C10H11NO2/c1-10(2)6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,6H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,7,4,6,5,8,11,12,13/E:(1,2)/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;s6s7;s8;s8;d3s5;d6;s5s7;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4748,.0023,0;5.1981,.3068,0;4.0725,-1.6425,0;.8679,1.5135,0;2.6037,-1.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.6445,1.4777,0;3.966,.9214,0;5.1111,.7992,0;5.2851,-.1855,0;5.6905,.3939,0;4.5424,-1.4717,0;4.2432,-2.1124,0;3.6025,-1.8132,0;
Duplicates	CHEMBL5195448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195448.sdf