CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191844 (2534183)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey QWKRLMNCUPHCTF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.5206

PSA 76.7

MR 96.2881

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.32881

PM7_Total_Energy_ev -3520.52823

PM7_Electronic_Energy_ev -26795.15208

PM7_Dipole_Debye 7.58268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 379.24

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 2.3882930849044666

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

SMILES c1cc(cc2c1c(c(c(=O)n2C)C=Cc3c(n[nH]c3C)C)C)N

Canonical_SMILES Nc1ccc2c(c1)n(C)c(=O)c(c2C)/C=C/c1c(C)n[nH]c1C

InChI 1/C18H20N4O/c1-10-14-6-5-13(19)9-17(14)22(4)18(23)15(10)7-8-16-11(2)20-21-12(16)3/h5-9H,19H2,1-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H20N4O/c1-10-14-6-5-13(19)9-17(14)22(4)18(23)15(10)7-8-16-11(2)20-21-12(16)3/h5-9H,19H2,1-4H3,(H,20,21)/b8-7+

AuxInfo 1/1/N:17,15,16,18,2,1,14,13,3,10,8,9,7,4,11,5,6,12,22,19,20,21,23/E:(2,3)(11,12)(20,21)/F:17,16,15,18,2,1,14,13,3,10,9,8,7,4,11,5,6,12,22,20,19,21,23/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s2d3;s5;d5;s4;d10;s11;s5;s11w13;s8;s9;s10;;d8;s9s19;s6s12s18;s7;d12;s1;s2;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s22;s22;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;0,1.0089,0;6.992,-.1215,0;6.1761,-1.5183,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;7.2037,.8558,0;5.4293,-2.1834,0;2.5983,-1.5053,0;2.6154,2.5125,0;7.6608,-.8655,0;7.1544,-1.7331,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;6.7151,.9617,0;7.6924,.75,0;7.3096,1.3445,0;5.7618,-2.5568,0;5.0968,-1.81,0;5.0559,-2.5159,0;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;7.3552,-2.1911,0;-1.2998,1.2551,0;-.869,2.0063,0;

Duplicates CHEMBL5191844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	QWKRLMNCUPHCTF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.5206
PSA	76.7
MR	96.2881
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.32881
PM7_Total_Energy_ev	-3520.52823
PM7_Electronic_Energy_ev	-26795.15208
PM7_Dipole_Debye	7.58268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	379.24
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	2.3882930849044666
OPENEYE_Name	7-amino-3-[(~{E})-2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)vinyl]-1,4-dimethyl-quinolin-2-one
SMILES	c1cc(cc2c1c(c(c(=O)n2C)C=Cc3c(n[nH]c3C)C)C)N
Canonical_SMILES	Nc1ccc2c(c1)n(C)c(=O)c(c2C)/C=C/c1c(C)n[nH]c1C
InChI	1/C18H20N4O/c1-10-14-6-5-13(19)9-17(14)22(4)18(23)15(10)7-8-16-11(2)20-21-12(16)3/h5-9H,19H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H20N4O/c1-10-14-6-5-13(19)9-17(14)22(4)18(23)15(10)7-8-16-11(2)20-21-12(16)3/h5-9H,19H2,1-4H3,(H,20,21)/b8-7+
AuxInfo	1/1/N:17,15,16,18,2,1,14,13,3,10,8,9,7,4,11,5,6,12,22,19,20,21,23/E:(2,3)(11,12)(20,21)/F:17,16,15,18,2,1,14,13,3,10,9,8,7,4,11,5,6,12,22,20,19,21,23/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3d4;s2d3;s5;d5;s4;d10;s11;s5;s11w13;s8;s9;s10;;d8;s9s19;s6s12s18;s7;d12;s1;s2;s3;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s22;s22;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;0,1.0089,0;6.992,-.1215,0;6.1761,-1.5183,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;4.3437,-.5122,0;7.2037,.8558,0;5.4293,-2.1834,0;2.5983,-1.5053,0;2.6154,2.5125,0;7.6608,-.8655,0;7.1544,-1.7331,0;2.6125,1.5125,0;-.8675,1.5063,0;4.3535,1.4968,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;5.2153,.483,0;4.3409,-1.0121,0;6.7151,.9617,0;7.6924,.75,0;7.3096,1.3445,0;5.7618,-2.5568,0;5.0968,-1.81,0;5.0559,-2.5159,0;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;7.3552,-2.1911,0;-1.2998,1.2551,0;-.869,2.0063,0;
Duplicates	CHEMBL5191844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191844.sdf