CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192877 (2535323)

Formula C₁₉H₁₇NO₂

MW 291.35

InChIKey QLCBTJIURXMPGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.2672

PSA 42.23

MR 87.1507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.33508

PM7_Total_Energy_ev -3338.1671

PM7_Electronic_Energy_ev -24440.48024

PM7_Dipole_Debye 3.80703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 315.63

PM7_COSMO_Volue_cubic_ang 364.32

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.5205054727793694

OPENEYE_Name 4,6-dibenzyl-1-hydroxy-pyridin-2-one

SMILES c1ccc(cc1)Cc2cc(=O)n(c(c2)Cc3ccccc3)O

Canonical_SMILES O=c1cc(Cc2ccccc2)cc(n1O)Cc1ccccc1

InChI 1/C19H17NO2/c21-19-14-17(11-15-7-3-1-4-8-15)13-18(20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,22H,11-12H2

InChI_3D 1S/C19H17NO2/c21-19-14-17(11-15-7-3-1-4-8-15)13-18(20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,22H,11-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,18,19,14,13,11,12,15,16,17,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13s14;d14;s13;s11s15;s12s16;s16s17;d17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s18;s18;s19;s19;s22;/rC:0,-4.0104,0;4.3465,3.4976,0;-.8675,-3.5129,0;.8675,-3.5129,0;4.3465,2.4976,0;3.4834,4.0027,0;-.8675,-2.5077,0;.8675,-2.5077,0;3.4745,1.9976,0;2.6114,3.5027,0;0,-2,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-4.5104,0;4.7803,3.7464,0;-1.3001,-3.7635,0;1.3001,-3.7635,0;4.7791,2.247,0;3.4856,4.5027,0;-1.3012,-2.259,0;1.3012,-2.259,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;

Duplicates CHEMBL5192877

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.sdf

Formula	C₁₉H₁₇NO₂
MW	291.35
InChIKey	QLCBTJIURXMPGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.2672
PSA	42.23
MR	87.1507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.33508
PM7_Total_Energy_ev	-3338.1671
PM7_Electronic_Energy_ev	-24440.48024
PM7_Dipole_Debye	3.80703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	315.63
PM7_COSMO_Volue_cubic_ang	364.32
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.5205054727793694
OPENEYE_Name	4,6-dibenzyl-1-hydroxy-pyridin-2-one
SMILES	c1ccc(cc1)Cc2cc(=O)n(c(c2)Cc3ccccc3)O
Canonical_SMILES	O=c1cc(Cc2ccccc2)cc(n1O)Cc1ccccc1
InChI	1/C19H17NO2/c21-19-14-17(11-15-7-3-1-4-8-15)13-18(20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,22H,11-12H2
InChI_3D	1S/C19H17NO2/c21-19-14-17(11-15-7-3-1-4-8-15)13-18(20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,22H,11-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,18,19,14,13,11,12,15,16,17,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13s14;d14;s13;s11s15;s12s16;s16s17;d17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s18;s18;s19;s19;s22;/rC:0,-4.0104,0;4.3465,3.4976,0;-.8675,-3.5129,0;.8675,-3.5129,0;4.3465,2.4976,0;3.4834,4.0027,0;-.8675,-2.5077,0;.8675,-2.5077,0;3.4745,1.9976,0;2.6114,3.5027,0;0,-2,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-4.5104,0;4.7803,3.7464,0;-1.3001,-3.7635,0;1.3001,-3.7635,0;4.7791,2.247,0;3.4856,4.5027,0;-1.3012,-2.259,0;1.3012,-2.259,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;
Duplicates	CHEMBL5192877
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192877.sdf