CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100676_t1 (720)

Formula C₁₃H₁₃N₃O₂

MW 243.26

InChIKey FPYRERVDZQWRBO-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.1916

PSA 70.77

MR 70.3264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.18603

PM7_Total_Energy_ev -2921.24573

PM7_Electronic_Energy_ev -18546.62057

PM7_Dipole_Debye 5.34464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 265.27

PM7_COSMO_Volue_cubic_ang 278.91

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.459176225094238

OPENEYE_Name 7-isopropoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OC(C)C

Canonical_SMILES CC(Oc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C

InChI 1/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)/f/h15-16H

InChI_3D 1S/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)

AuxInfo 1/1/N:11,12,2,1,3,7,13,4,6,5,8,9,10,16,14,15,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11s12;s8s10;s9s10;s5d9;d10;s6s13;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-2.5966,.4982,0;-2.2345,1.8653,0;-1.732,1.0007,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.0289,.2469,0;-2.6668,1.614,0;-1.8023,2.1165,0;-2.4858,2.2976,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL100676_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.sdf

Formula	C₁₃H₁₃N₃O₂
MW	243.26
InChIKey	FPYRERVDZQWRBO-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.1916
PSA	70.77
MR	70.3264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.18603
PM7_Total_Energy_ev	-2921.24573
PM7_Electronic_Energy_ev	-18546.62057
PM7_Dipole_Debye	5.34464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	265.27
PM7_COSMO_Volue_cubic_ang	278.91
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.459176225094238
OPENEYE_Name	7-isopropoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OC(C)C
Canonical_SMILES	CC(Oc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C
InChI	1/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)/f/h15-16H
InChI_3D	1S/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)
AuxInfo	1/1/N:11,12,2,1,3,7,13,4,6,5,8,9,10,16,14,15,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11s12;s8s10;s9s10;s5d9;d10;s6s13;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-2.5966,.4982,0;-2.2345,1.8653,0;-1.732,1.0007,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.0289,.2469,0;-2.6668,1.614,0;-1.8023,2.1165,0;-2.4858,2.2976,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL100676_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t1.sdf