CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2803 (834)

Formula C₁₆H₁₄N₂O

MW 250.3

InChIKey XVPZRKIQCKKYNE-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 2

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 2.98

logP 2.5243

PSA 34.89

MR 76.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.55824

PM7_Total_Energy_ev -2821.24271

PM7_Electronic_Energy_ev -19437.94013

PM7_Dipole_Debye 7.83846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 270.49

PM7_COSMO_Volue_cubic_ang 305.95

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.766045928030303

OPENEYE_Name 2-benzyl-1-methyl-quinazolin-4-one

SMILES c1ccc(cc1)Cc2nc(=O)c3ccccc3n2C

Canonical_SMILES O=c1nc(Cc2ccccc2)n(c2c1cccc2)C

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

InChI_3D 1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)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;s13d14;s12s14s15;d13;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;2.5985,2.5123,0;4.3394,1.5082,0;3.4748,.0023,0;2.6012,1.5123,0;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;3.0985,2.5137,0;2.0985,2.5109,0;2.5971,3.0123,0;4.5895,1.0752,0;4.0892,1.9411,0;

Duplicates ChEBI2803

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.sdf

Formula	C₁₆H₁₄N₂O
MW	250.3
InChIKey	XVPZRKIQCKKYNE-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	2
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	2.98
logP	2.5243
PSA	34.89
MR	76.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.55824
PM7_Total_Energy_ev	-2821.24271
PM7_Electronic_Energy_ev	-19437.94013
PM7_Dipole_Debye	7.83846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	270.49
PM7_COSMO_Volue_cubic_ang	305.95
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.766045928030303
OPENEYE_Name	2-benzyl-1-methyl-quinazolin-4-one
SMILES	c1ccc(cc1)Cc2nc(=O)c3ccccc3n2C
Canonical_SMILES	O=c1nc(Cc2ccccc2)n(c2c1cccc2)C
InChI	1/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChI_3D	1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)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;s13d14;s12s14s15;d13;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;2.5985,2.5123,0;4.3394,1.5082,0;3.4748,.0023,0;2.6012,1.5123,0;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;3.0985,2.5137,0;2.0985,2.5109,0;2.5971,3.0123,0;4.5895,1.0752,0;4.0892,1.9411,0;
Duplicates	ChEBI2803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2803.sdf