CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07318_p7 (6736)

Formula C₁₅H₁₅F₂N₄O₂

MW 321.31

InChIKey BOAUWUUBSXECNL-UKZKPDJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.7138

PSA 104.14

MR 86.529

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.08071

PM7_Total_Energy_ev -4304.40029

PM7_Electronic_Energy_ev -29365.25158

PM7_Dipole_Debye 1.09619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.34

PM7_LUMO_Energy_ev -4.525

PM7_COSMO_Area_square_ang 310.56

PM7_COSMO_Volue_cubic_ang 346.08

PM7_Electron_Affinity_ev 4.525

PM7_Ionization_Energy_ev 12.34

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -8.4325

PM7_Electronigativity_ev 8.4325

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 9.098791586692258

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

SMILES c1cc(c2c(c1F)C(=[NH+]C(N2)CCNC(=O)c3ccoc3)N)F

Canonical_SMILES O=C(c1ccoc1)NCC[C@H]1[NH]=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)/p+1/fC15H15F2N4O2/h19,21H,18H2/q+1

InChI_3D 1S/C15H15F2N4O2/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/h1-2,4,6-7,11,20-21H,3,5,18H2,(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:38cCCCCCCCCCCCCCCCN+NNNOOFFHHHHHHHHHHHHHHH/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;s16;/rC:;0,1.0056,0;3.8944,7.0671,0;4.5111,7.8542,0;5.4185,6.5124,0;1.7371,0,0;4.4554,6.2375,0;1.7358,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;4.1133,5.2978,0;3.4735,1.0079,0;4.0721,2.6524,0;4.4141,3.592,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;4.7561,4.5317,0;3.1285,5.1241,0;5.4527,7.5164,0;.8676,-1.4977,0;.8679,2.5135,0;-.4326,-.2506,0;-.4337,1.2543,0;3.3947,7.0846,0;4.3725,8.3346,0;5.8124,6.2045,0;3.966,.9214,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;2.5998,2.0123,0;3.0367,-1.7489,0;2.1707,-1.7489,0;5.2485,4.6185,0;3.9078,-.2477,0;

Duplicates DB07318_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.sdf

Formula	C₁₅H₁₅F₂N₄O₂
MW	321.31
InChIKey	BOAUWUUBSXECNL-UKZKPDJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.7138
PSA	104.14
MR	86.529
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.08071
PM7_Total_Energy_ev	-4304.40029
PM7_Electronic_Energy_ev	-29365.25158
PM7_Dipole_Debye	1.09619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.34
PM7_LUMO_Energy_ev	-4.525
PM7_COSMO_Area_square_ang	310.56
PM7_COSMO_Volue_cubic_ang	346.08
PM7_Electron_Affinity_ev	4.525
PM7_Ionization_Energy_ev	12.34
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-8.4325
PM7_Electronigativity_ev	8.4325
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	9.098791586692258
OPENEYE_Name	~{N}-[2-[(2~{R})-4-amino-5,8-difluoro-1,2-dihydroquinazolin-3-ium-2-yl]ethyl]furan-3-carboxamide
SMILES	c1cc(c2c(c1F)C(=[NH+]C(N2)CCNC(=O)c3ccoc3)N)F
Canonical_SMILES	O=C(c1ccoc1)NCC[C@H]1[NH]=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)/p+1/fC15H15F2N4O2/h19,21H,18H2/q+1
InChI_3D	1S/C15H15F2N4O2/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/h1-2,4,6-7,11,20-21H,3,5,18H2,(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:38cCCCCCCCCCCCCCCCN+NNNOOFFHHHHHHHHHHHHHHH/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;s16;/rC:;0,1.0056,0;3.8944,7.0671,0;4.5111,7.8542,0;5.4185,6.5124,0;1.7371,0,0;4.4554,6.2375,0;1.7358,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;4.1133,5.2978,0;3.4735,1.0079,0;4.0721,2.6524,0;4.4141,3.592,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;4.7561,4.5317,0;3.1285,5.1241,0;5.4527,7.5164,0;.8676,-1.4977,0;.8679,2.5135,0;-.4326,-.2506,0;-.4337,1.2543,0;3.3947,7.0846,0;4.3725,8.3346,0;5.8124,6.2045,0;3.966,.9214,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;2.5998,2.0123,0;3.0367,-1.7489,0;2.1707,-1.7489,0;5.2485,4.6185,0;3.9078,-.2477,0;
Duplicates	DB07318_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07318_p7.sdf