CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08462 (8070)

Formula C₁₇H₁₄N₄O

MW 290.32

InChIKey JGWHILNNHLDARR-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.6439

PSA 66.91

MR 87.7274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.27459

PM7_Total_Energy_ev -3315.64113

PM7_Electronic_Energy_ev -22985.03293

PM7_Dipole_Debye 6.06714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 320.83

PM7_COSMO_Volue_cubic_ang 341.94

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 3.4156542865121473

OPENEYE_Name ~{N}-(4-anilinoquinazolin-6-yl)prop-2-enamide

SMILES c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1

InChI 1/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)/f/h20-21H

InChI_3D 1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)

AuxInfo 1/1/N:15,16,1,2,3,5,6,7,4,8,9,12,13,10,11,17,14,18,19,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;d15;s16;d9s11;s9d14;s12s14;s13s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s20;s21;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB08462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.sdf

Formula	C₁₇H₁₄N₄O
MW	290.32
InChIKey	JGWHILNNHLDARR-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.6439
PSA	66.91
MR	87.7274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.27459
PM7_Total_Energy_ev	-3315.64113
PM7_Electronic_Energy_ev	-22985.03293
PM7_Dipole_Debye	6.06714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	320.83
PM7_COSMO_Volue_cubic_ang	341.94
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	3.4156542865121473
OPENEYE_Name	~{N}-(4-anilinoquinazolin-6-yl)prop-2-enamide
SMILES	c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1
InChI	1/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)/f/h20-21H
InChI_3D	1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
AuxInfo	1/1/N:15,16,1,2,3,5,6,7,4,8,9,12,13,10,11,17,14,18,19,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;d15;s16;d9s11;s9d14;s12s14;s13s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s20;s21;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB08462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08462.sdf