CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5497 (2317)

Formula C₁₅H₁₂N₂O

MW 236.27

InChIKey ZDUVLDCZFKNYHH-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.5139

PSA 45.75

MR 71.8167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.70894

PM7_Total_Energy_ev -2672.02062

PM7_Electronic_Energy_ev -17301.78072

PM7_Dipole_Debye 2.19162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 262.79

PM7_COSMO_Volue_cubic_ang 282.99

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.8704586134940877

OPENEYE_Name 2-benzyl-3~{H}-quinazolin-4-one

SMILES c1ccc(cc1)Cc2nc3ccccc3c(=O)[nH]2

Canonical_SMILES O=c1[nH]c(Cc2ccccc2)nc2c1cccc2

InChI 1/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)/f/h17H

InChI_3D 1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s14;s12d14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;/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;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;4.5895,1.0752,0;4.0892,1.9411,0;3.9078,-.2477,0;

Duplicates ChEBI5497

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.sdf

Formula	C₁₅H₁₂N₂O
MW	236.27
InChIKey	ZDUVLDCZFKNYHH-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.5139
PSA	45.75
MR	71.8167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.70894
PM7_Total_Energy_ev	-2672.02062
PM7_Electronic_Energy_ev	-17301.78072
PM7_Dipole_Debye	2.19162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	262.79
PM7_COSMO_Volue_cubic_ang	282.99
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.8704586134940877
OPENEYE_Name	2-benzyl-3~{H}-quinazolin-4-one
SMILES	c1ccc(cc1)Cc2nc3ccccc3c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c(Cc2ccccc2)nc2c1cccc2
InChI	1/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,11,10,12,14,13,16,17,18/E:(2,3)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11s14;s12d14;s13s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;/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;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;4.5895,1.0752,0;4.0892,1.9411,0;3.9078,-.2477,0;
Duplicates	ChEBI5497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5497.sdf