CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197333 (2540201)

Formula C₂₀H₁₅N₃O₂

MW 329.36

InChIKey YZWLCEKFESZIAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.4563

PSA 57.01

MR 97.063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.629

PM7_Total_Energy_ev -3806.85321

PM7_Electronic_Energy_ev -29289.28848

PM7_Dipole_Debye 2.49993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 333.67

PM7_COSMO_Volue_cubic_ang 376.7

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.149841111677066

OPENEYE_Name 3-(4-methoxyphenyl)-2-(3-pyridyl)quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(c(n2)c3cccnc3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)n1c(nc2c(c1=O)cccc2)c1cccnc1

InChI 1/C20H15N3O2/c1-25-16-10-8-15(9-11-16)23-19(14-5-4-12-21-13-14)22-18-7-3-2-6-17(18)20(23)24/h2-13H,1H3

InChI_3D 1S/C20H15N3O2/c1-25-16-10-8-15(9-11-16)23-19(14-5-4-12-21-13-14)22-18-7-3-2-6-17(18)20(23)24/h2-13H,1H3

AuxInfo 1/0/N:20,1,2,3,5,4,6,7,8,9,10,11,12,13,16,17,14,15,18,19,21,22,23,24,25/E:(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;;s5d12;d4;d6s14;s7d8;s9d10;s13;s14;;d11s12;s15d18;s16s18s19;d19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:;0,1.0056,0;5.8536,3.3875,0;.8679,-.4977,0;4.9899,2.8834,0;.8679,1.5135,0;5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;6.725,2.8864,0;5.8602,1.3823,0;4.9888,1.8834,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;6.0818,-1.5031,0;3.4735,1.0079,0;2.6038,-.4989,0;7.8138,-1.5032,0;6.7327,1.8813,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9478,-2.0032,0;-.4326,-.2506,0;-.4337,1.2543,0;5.852,3.8875,0;.8677,-.9977,0;4.5565,3.1326,0;.8679,2.0135,0;5.2047,.5047,0;3.9044,-1.7471,0;6.5082,-.2467,0;5.2068,-2.5005,0;7.1569,3.1384,0;5.8596,.8823,0;8.0638,-1.9363,0;7.5639,-1.0702,0;8.2469,-1.2533,0;

Duplicates CHEMBL5197333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.sdf

Formula	C₂₀H₁₅N₃O₂
MW	329.36
InChIKey	YZWLCEKFESZIAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.4563
PSA	57.01
MR	97.063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.629
PM7_Total_Energy_ev	-3806.85321
PM7_Electronic_Energy_ev	-29289.28848
PM7_Dipole_Debye	2.49993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	333.67
PM7_COSMO_Volue_cubic_ang	376.7
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.149841111677066
OPENEYE_Name	3-(4-methoxyphenyl)-2-(3-pyridyl)quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(c(n2)c3cccnc3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)n1c(nc2c(c1=O)cccc2)c1cccnc1
InChI	1/C20H15N3O2/c1-25-16-10-8-15(9-11-16)23-19(14-5-4-12-21-13-14)22-18-7-3-2-6-17(18)20(23)24/h2-13H,1H3
InChI_3D	1S/C20H15N3O2/c1-25-16-10-8-15(9-11-16)23-19(14-5-4-12-21-13-14)22-18-7-3-2-6-17(18)20(23)24/h2-13H,1H3
AuxInfo	1/0/N:20,1,2,3,5,4,6,7,8,9,10,11,12,13,16,17,14,15,18,19,21,22,23,24,25/E:(8,9)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;;s5d12;d4;d6s14;s7d8;s9d10;s13;s14;;d11s12;s15d18;s16s18s19;d19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:;0,1.0056,0;5.8536,3.3875,0;.8679,-.4977,0;4.9899,2.8834,0;.8679,1.5135,0;5.2054,.0047,0;4.3378,-1.4978,0;6.0759,-.498,0;5.2083,-2.0005,0;6.725,2.8864,0;5.8602,1.3823,0;4.9888,1.8834,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;6.0818,-1.5031,0;3.4735,1.0079,0;2.6038,-.4989,0;7.8138,-1.5032,0;6.7327,1.8813,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.9478,-2.0032,0;-.4326,-.2506,0;-.4337,1.2543,0;5.852,3.8875,0;.8677,-.9977,0;4.5565,3.1326,0;.8679,2.0135,0;5.2047,.5047,0;3.9044,-1.7471,0;6.5082,-.2467,0;5.2068,-2.5005,0;7.1569,3.1384,0;5.8596,.8823,0;8.0638,-1.9363,0;7.5639,-1.0702,0;8.2469,-1.2533,0;
Duplicates	CHEMBL5197333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197333.sdf