CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197189 (2540045)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey WWQRRAURAHRWBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.6601

PSA 62.46

MR 102.674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.60651

PM7_Total_Energy_ev -3962.8697

PM7_Electronic_Energy_ev -32239.90861

PM7_Dipole_Debye 2.08105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 346.23

PM7_COSMO_Volue_cubic_ang 423.42

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.643771722939424

OPENEYE_Name 7-hydroxy-3-[2-(4-hydroxy-3,5-dimethyl-phenyl)ethyl]-1,4-dimethyl-quinolin-2-one

SMILES c1cc(cc2c1c(c(c(=O)n2C)CCc3cc(c(c(c3)C)O)C)C)O

Canonical_SMILES Oc1ccc2c(c1)n(C)c(=O)c(c2C)CCc1cc(C)c(c(c1)C)O

InChI 1/C21H23NO3/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(23)11-19(17)22(4)21(18)25/h6,8-11,23-24H,5,7H2,1-4H3

InChI_3D 1S/C21H23NO3/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(23)11-19(17)22(4)21(18)25/h6,8-11,23-24H,5,7H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,20,2,21,1,3,4,5,8,9,13,7,11,6,14,10,12,15,22,24,25,23/E:(1,2)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s5d6;s2d5;d8s9;s6;d13;s14;s8;s9;s13;;s7;s14s20;s10s15s19;d15;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:.8707,-.4993,0;;6.0616,-2.5219,0;6.9375,-1.0242,0;.8707,1.5185,0;1.7371,0,0;6.0701,-1.5219,0;6.9293,-3.0293,0;7.8052,-1.5317,0;1.7414,1.0089,0;0,1.0089,0;7.8055,-2.5368,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9207,-4.0293,0;8.6726,-1.034,0;2.5983,-1.5053,0;2.6154,2.5125,0;5.2069,-1.017,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8675,1.5063,0;8.6687,-3.0417,0;.8712,-.9993,0;-.4326,-.2506,0;5.6268,-2.7688,0;6.9396,-.5242,0;.8707,2.0185,0;6.4207,-4.025,0;7.4207,-4.0336,0;6.9164,-4.5293,0;8.9214,-1.4677,0;8.4237,-.6003,0;9.1062,-.7851,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;4.9545,-1.4486,0;5.4593,-.5854,0;4.5961,-.0806,0;4.0913,-.9438,0;-1.2998,1.2551,0;8.6659,-3.5417,0;

Duplicates CHEMBL5197189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	WWQRRAURAHRWBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.6601
PSA	62.46
MR	102.674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.60651
PM7_Total_Energy_ev	-3962.8697
PM7_Electronic_Energy_ev	-32239.90861
PM7_Dipole_Debye	2.08105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	346.23
PM7_COSMO_Volue_cubic_ang	423.42
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.643771722939424
OPENEYE_Name	7-hydroxy-3-[2-(4-hydroxy-3,5-dimethyl-phenyl)ethyl]-1,4-dimethyl-quinolin-2-one
SMILES	c1cc(cc2c1c(c(c(=O)n2C)CCc3cc(c(c(c3)C)O)C)C)O
Canonical_SMILES	Oc1ccc2c(c1)n(C)c(=O)c(c2C)CCc1cc(C)c(c(c1)C)O
InChI	1/C21H23NO3/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(23)11-19(17)22(4)21(18)25/h6,8-11,23-24H,5,7H2,1-4H3
InChI_3D	1S/C21H23NO3/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(23)11-19(17)22(4)21(18)25/h6,8-11,23-24H,5,7H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,20,2,21,1,3,4,5,8,9,13,7,11,6,14,10,12,15,22,24,25,23/E:(1,2)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s5d6;s2d5;d8s9;s6;d13;s14;s8;s9;s13;;s7;s14s20;s10s15s19;d15;s11;s12;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:.8707,-.4993,0;;6.0616,-2.5219,0;6.9375,-1.0242,0;.8707,1.5185,0;1.7371,0,0;6.0701,-1.5219,0;6.9293,-3.0293,0;7.8052,-1.5317,0;1.7414,1.0089,0;0,1.0089,0;7.8055,-2.5368,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9207,-4.0293,0;8.6726,-1.034,0;2.5983,-1.5053,0;2.6154,2.5125,0;5.2069,-1.017,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8675,1.5063,0;8.6687,-3.0417,0;.8712,-.9993,0;-.4326,-.2506,0;5.6268,-2.7688,0;6.9396,-.5242,0;.8707,2.0185,0;6.4207,-4.025,0;7.4207,-4.0336,0;6.9164,-4.5293,0;8.9214,-1.4677,0;8.4237,-.6003,0;9.1062,-.7851,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;4.9545,-1.4486,0;5.4593,-.5854,0;4.5961,-.0806,0;4.0913,-.9438,0;-1.2998,1.2551,0;8.6659,-3.5417,0;
Duplicates	CHEMBL5197189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197189.sdf