CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188626 (2530616)

Formula C₂₁H₂₂N₂O₂

MW 334.42

InChIKey SKFYYQJKMHDWMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.5031

PSA 68.25

MR 106.165

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.40646

PM7_Total_Energy_ev -3839.75652

PM7_Electronic_Energy_ev -29635.34694

PM7_Dipole_Debye 6.6622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 368.47

PM7_COSMO_Volue_cubic_ang 411.67

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 2.4556062912227294

OPENEYE_Name 7-amino-3-[(~{E})-2-(4-hydroxy-3,5-dimethyl-phenyl)vinyl]-1,4-dimethyl-quinolin-2-one

SMILES c1cc(cc2c1c(c(c(=O)n2C)C=Cc3cc(c(c(c3)C)O)C)C)N

Canonical_SMILES Nc1ccc2c(c1)n(C)c(=O)c(c2C)/C=C/c1cc(C)c(c(c1)C)O

InChI 1/C21H22N2O2/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(22)11-19(17)23(4)21(18)25/h5-11,24H,22H2,1-4H3

InChI_3D 1S/C21H22N2O2/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(22)11-19(17)23(4)21(18)25/h5-11,24H,22H2,1-4H3/b7-5+

AuxInfo 1/0/N:18,19,20,21,16,2,17,1,3,4,5,8,9,13,7,11,6,14,10,12,15,23,22,25,24/E:(1,2)(9,10)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s5d6;s2d5;d8s9;s6;d13;s14;s7;s14w16;s8;s9;s13;;s10s15s21;s11;d15;s12;s1;s2;s3;s4;s5;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s25;/rC:.8707,-.4993,0;;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;7.8108,-.5317,0;6.9349,-2.0294,0;1.7414,1.0089,0;0,1.0089,0;7.8111,-1.5368,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;8.6782,-.034,0;6.9263,-3.0293,0;2.5983,-1.5053,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;8.6743,-2.0417,0;.8712,-.9993,0;-.4326,-.2506,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;8.927,-.4677,0;8.4293,.3997,0;9.1119,.2148,0;7.4263,-3.0336,0;6.4264,-3.025,0;6.9221,-3.5293,0;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;-1.2998,1.2551,0;-.869,2.0063,0;9.1087,-1.7941,0;

Duplicates CHEMBL5188626

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.sdf

Formula	C₂₁H₂₂N₂O₂
MW	334.42
InChIKey	SKFYYQJKMHDWMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.5031
PSA	68.25
MR	106.165
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.40646
PM7_Total_Energy_ev	-3839.75652
PM7_Electronic_Energy_ev	-29635.34694
PM7_Dipole_Debye	6.6622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	368.47
PM7_COSMO_Volue_cubic_ang	411.67
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	2.4556062912227294
OPENEYE_Name	7-amino-3-[(~{E})-2-(4-hydroxy-3,5-dimethyl-phenyl)vinyl]-1,4-dimethyl-quinolin-2-one
SMILES	c1cc(cc2c1c(c(c(=O)n2C)C=Cc3cc(c(c(c3)C)O)C)C)N
Canonical_SMILES	Nc1ccc2c(c1)n(C)c(=O)c(c2C)/C=C/c1cc(C)c(c(c1)C)O
InChI	1/C21H22N2O2/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(22)11-19(17)23(4)21(18)25/h5-11,24H,22H2,1-4H3
InChI_3D	1S/C21H22N2O2/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(22)11-19(17)23(4)21(18)25/h5-11,24H,22H2,1-4H3/b7-5+
AuxInfo	1/0/N:18,19,20,21,16,2,17,1,3,4,5,8,9,13,7,11,6,14,10,12,15,23,22,25,24/E:(1,2)(9,10)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3;d4;s5d6;s2d5;d8s9;s6;d13;s14;s7;s14w16;s8;s9;s13;;s10s15s21;s11;d15;s12;s1;s2;s3;s4;s5;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s25;/rC:.8707,-.4993,0;;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;7.8108,-.5317,0;6.9349,-2.0294,0;1.7414,1.0089,0;0,1.0089,0;7.8111,-1.5368,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;8.6782,-.034,0;6.9263,-3.0293,0;2.5983,-1.5053,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;8.6743,-2.0417,0;.8712,-.9993,0;-.4326,-.2506,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;8.927,-.4677,0;8.4293,.3997,0;9.1119,.2148,0;7.4263,-3.0336,0;6.4264,-3.025,0;6.9221,-3.5293,0;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;-1.2998,1.2551,0;-.869,2.0063,0;9.1087,-1.7941,0;
Duplicates	CHEMBL5188626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188626.sdf