CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07318_p0 (6735)

Formula C₁₅H₁₄F₂N₄O₂

MW 320.3

InChIKey BOAUWUUBSXECNL-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4996

PSA 92.65

MR 85.5663

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.8722

PM7_Total_Energy_ev -4296.66815

PM7_Electronic_Energy_ev -28059.82652

PM7_Dipole_Debye 4.18803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 319.05

PM7_COSMO_Volue_cubic_ang 348.68

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.9250187603516373

OPENEYE_Name ~{N}-[2-[(2~{R})-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl]furan-3-carboxamide

SMILES c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3ccoc3)N)F

Canonical_SMILES O=C(c1ccoc1)NCC[C@H]1N=C(N)c2c(N1)c(F)ccc2F

InChI 1/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/f/h19H,18H2

InChI_3D 1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1

AuxInfo 1/1/N:1,2,14,3,15,4,5,7,9,10,13,6,8,11,12,22,23,18,19,17,16,20,21/F:m/rA:37cCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHH/rB:d1;;d3;;;s3d5;s6;s1d6;s2d8;s6;s7;;s13;s14;d11s13;s8s13;s11;s12s15;d12;s4s5;s9;s10;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s17;s18;s18;s19;/rC:;0,1.0056,0;9.5133,1.6495,0;10.3958,1.1794,0;9.2327,.0521,0;1.7371,0,0;8.7942,.9525,0;1.7358,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;7.8092,1.1255,0;3.4735,1.0079,0;5.1971,.7051,0;6.182,.5321,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;7.1669,.3591,0;7.4666,2.065,0;10.2273,.1933,0;.8676,-1.4977,0;.8679,2.5135,0;-.4326,-.2506,0;-.4337,1.2543,0;9.4434,2.1446,0;10.8447,1.3996,0;8.9982,-.3895,0;3.6445,1.4777,0;5.2836,1.1976,0;5.1106,.2127,0;6.2685,1.0246,0;6.0955,.0396,0;2.5998,2.0123,0;3.0367,-1.7489,0;2.1707,-1.7489,0;7.3383,-.1107,0;

Duplicates DB07318_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.sdf

Formula	C₁₅H₁₄F₂N₄O₂
MW	320.3
InChIKey	BOAUWUUBSXECNL-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4996
PSA	92.65
MR	85.5663
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.8722
PM7_Total_Energy_ev	-4296.66815
PM7_Electronic_Energy_ev	-28059.82652
PM7_Dipole_Debye	4.18803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	319.05
PM7_COSMO_Volue_cubic_ang	348.68
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.9250187603516373
OPENEYE_Name	~{N}-[2-[(2~{R})-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl]furan-3-carboxamide
SMILES	c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3ccoc3)N)F
Canonical_SMILES	O=C(c1ccoc1)NCC[C@H]1N=C(N)c2c(N1)c(F)ccc2F
InChI	1/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/f/h19H,18H2
InChI_3D	1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
AuxInfo	1/1/N:1,2,14,3,15,4,5,7,9,10,13,6,8,11,12,22,23,18,19,17,16,20,21/F:m/rA:37cCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHH/rB:d1;;d3;;;s3d5;s6;s1d6;s2d8;s6;s7;;s13;s14;d11s13;s8s13;s11;s12s15;d12;s4s5;s9;s10;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s17;s18;s18;s19;/rC:;0,1.0056,0;9.5133,1.6495,0;10.3958,1.1794,0;9.2327,.0521,0;1.7371,0,0;8.7942,.9525,0;1.7358,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;7.8092,1.1255,0;3.4735,1.0079,0;5.1971,.7051,0;6.182,.5321,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;7.1669,.3591,0;7.4666,2.065,0;10.2273,.1933,0;.8676,-1.4977,0;.8679,2.5135,0;-.4326,-.2506,0;-.4337,1.2543,0;9.4434,2.1446,0;10.8447,1.3996,0;8.9982,-.3895,0;3.6445,1.4777,0;5.2836,1.1976,0;5.1106,.2127,0;6.2685,1.0246,0;6.0955,.0396,0;2.5998,2.0123,0;3.0367,-1.7489,0;2.1707,-1.7489,0;7.3383,-.1107,0;
Duplicates	DB07318_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p0.sdf