CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5480 (2316)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey IYFCZALHGYMIIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.2292

PSA 35.01

MR 75.483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.80313

PM7_Total_Energy_ev -2820.91273

PM7_Electronic_Energy_ev -19171.62911

PM7_Dipole_Debye 1.98177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 283.72

PM7_COSMO_Volue_cubic_ang 307.55

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.137414988333538

OPENEYE_Name 2-benzyl-4-methoxy-quinazoline

SMILES c1ccc(cc1)Cc2nc3ccccc3c(n2)OC

Canonical_SMILES COc1nc(Cc2ccccc2)nc2c1cccc2

InChI 1/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChI_3D 1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

AuxInfo 1/0/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,14,13,17,18,19/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s14;s12d14;d13s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;/rC:6.946,3.0142,0;;6.9492,2.0142,0;6.0812,3.5164,0;0,1.0056,0;.8679,-.4977,0;6.0788,1.5113,0;5.2109,3.0136,0;.8679,1.5135,0;1.7371,0,0;5.2052,2.0084,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4697,-1.999,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;7.3789,3.2643,0;-.4326,-.2506,0;7.3826,1.7649,0;6.0818,4.0164,0;-.4337,1.2543,0;.8677,-.9977,0;6.0805,1.0113,0;4.7785,3.2647,0;.8679,2.0135,0;3.2197,-2.432,0;3.7197,-1.566,0;3.9027,-2.249,0;4.5895,1.0752,0;4.0892,1.9411,0;

Duplicates ChEBI5480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	IYFCZALHGYMIIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.2292
PSA	35.01
MR	75.483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.80313
PM7_Total_Energy_ev	-2820.91273
PM7_Electronic_Energy_ev	-19171.62911
PM7_Dipole_Debye	1.98177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	283.72
PM7_COSMO_Volue_cubic_ang	307.55
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.137414988333538
OPENEYE_Name	2-benzyl-4-methoxy-quinazoline
SMILES	c1ccc(cc1)Cc2nc3ccccc3c(n2)OC
Canonical_SMILES	COc1nc(Cc2ccccc2)nc2c1cccc2
InChI	1/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChI_3D	1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
AuxInfo	1/0/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,14,13,17,18,19/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s14;s12d14;d13s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;/rC:6.946,3.0142,0;;6.9492,2.0142,0;6.0812,3.5164,0;0,1.0056,0;.8679,-.4977,0;6.0788,1.5113,0;5.2109,3.0136,0;.8679,1.5135,0;1.7371,0,0;5.2052,2.0084,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4697,-1.999,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;7.3789,3.2643,0;-.4326,-.2506,0;7.3826,1.7649,0;6.0818,4.0164,0;-.4337,1.2543,0;.8677,-.9977,0;6.0805,1.0113,0;4.7785,3.2647,0;.8679,2.0135,0;3.2197,-2.432,0;3.7197,-1.566,0;3.9027,-2.249,0;4.5895,1.0752,0;4.0892,1.9411,0;
Duplicates	ChEBI5480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5480.sdf