CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04833 (5169)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey JEYCTXHKTXCGPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.0025

PSA 34.89

MR 77.272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.49789

PM7_Total_Energy_ev -2821.87856

PM7_Electronic_Energy_ev -19809.9479

PM7_Dipole_Debye 2.28475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 268.11

PM7_COSMO_Volue_cubic_ang 302.38

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.747372268163024

OPENEYE_Name 2-methyl-3-(o-tolyl)quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(c(n2)C)c3ccccc3C

Canonical_SMILES Cc1nc2ccccc2c(=O)n1c1ccccc1C

InChI 1/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3

InChI_3D 1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,2,1,3,4,6,5,7,8,10,14,9,11,12,13,17,18,19/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s10;s14;s11d14;s12s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;6.7313,-1.8781,0;0,1.0056,0;6.7342,-.8781,0;.8679,-.4977,0;5.8666,-2.3806,0;.8679,1.5135,0;5.8637,-.3755,0;1.7371,0,0;4.9961,-1.8779,0;1.7358,1.0056,0;4.9903,-.8728,0;2.6038,-.4989,0;3.4735,1.0079,0;4.1316,-2.3804,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;7.1643,-2.1282,0;-.4337,1.2543,0;7.1676,-.6288,0;.8677,-.9977,0;5.8673,-2.8806,0;.8679,2.0135,0;5.8653,.1245,0;3.8803,-1.9481,0;4.3828,-2.8127,0;3.6993,-2.6317,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;

Duplicates DB04833

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	JEYCTXHKTXCGPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.0025
PSA	34.89
MR	77.272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.49789
PM7_Total_Energy_ev	-2821.87856
PM7_Electronic_Energy_ev	-19809.9479
PM7_Dipole_Debye	2.28475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	268.11
PM7_COSMO_Volue_cubic_ang	302.38
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.747372268163024
OPENEYE_Name	2-methyl-3-(o-tolyl)quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(c(n2)C)c3ccccc3C
Canonical_SMILES	Cc1nc2ccccc2c(=O)n1c1ccccc1C
InChI	1/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
InChI_3D	1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,2,1,3,4,6,5,7,8,10,14,9,11,12,13,17,18,19/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;s10;s14;s11d14;s12s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;6.7313,-1.8781,0;0,1.0056,0;6.7342,-.8781,0;.8679,-.4977,0;5.8666,-2.3806,0;.8679,1.5135,0;5.8637,-.3755,0;1.7371,0,0;4.9961,-1.8779,0;1.7358,1.0056,0;4.9903,-.8728,0;2.6038,-.4989,0;3.4735,1.0079,0;4.1316,-2.3804,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;7.1643,-2.1282,0;-.4337,1.2543,0;7.1676,-.6288,0;.8677,-.9977,0;5.8673,-2.8806,0;.8679,2.0135,0;5.8653,.1245,0;3.8803,-1.9481,0;4.3828,-2.8127,0;3.6993,-2.6317,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;
Duplicates	DB04833
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04833.sdf