CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15419_p0 (12452)

Formula C₂₀H₁₉FN₆O₂

MW 394.41

InChIKey QRGHOAATPOLDPF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.3541

PSA 103.27

MR 105.64

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.63174

PM7_Total_Energy_ev -4882.74559

PM7_Electronic_Energy_ev -35484.984

PM7_Dipole_Debye 3.88986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 406.09

PM7_COSMO_Volue_cubic_ang 444.98

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.6396688223059925

OPENEYE_Name 2-[(1~{R},5~{S})-6-[(6-fluoro-2-quinolyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbohydroxamic acid

SMILES c1cc(nc2c1cc(cc2)F)CNC3C4C3CN(C4)c5ncc(cn5)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc2c(n1)ccc(c2)F

InChI 1/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/f/h26H

InChI_3D 1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+

AuxInfo 1/1/N:1,3,4,2,5,6,7,20,15,16,8,9,11,12,17,18,10,19,14,13,29,26,21,22,23,25,24,27,28/E:(6,7)(9,10)(15,16)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1s5;d6s7;s2d8;s3d5;s4;;s9;;;s15;s16s17;s17s18;s12;s6d13;d7s13;s10d12;s13s15s16;s14;s19s20;d14;s25;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s25;s26;s28;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;10.4175,3.9545,0;10.9975,2.3193,0;1.7371,0,0;11.182,3.3021,0;1.7414,1.0089,0;;3.4848,1.0014,0;9.2914,2.6349,0;12.125,3.635,0;7.5237,2.8616,0;8.0689,1.3382,0;6.7325,2.2502,0;7.0694,1.3087,0;6.0855,1.4875,0;4.3535,1.4968,0;9.4684,3.6241,0;10.0559,1.9825,0;2.6125,1.5125,0;8.3498,2.298,0;12.8848,2.9848,0;5.2222,1.9921,0;12.3082,4.6181,0;13.8277,3.3177,0;-.8653,-.5013,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;10.5098,4.4459,0;11.3778,1.9947,0;7.8472,3.2429,0;7.1784,3.2231,0;8.0313,.8396,0;8.5608,1.2487,0;6.3871,2.6117,0;7.0319,.8101,0;5.912,1.0186,0;4.1058,1.9311,0;4.6012,1.0624,0;12.7932,2.4933,0;5.2248,2.4921,0;14.2076,2.9926,0;

Duplicates DB15419_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.sdf

Formula	C₂₀H₁₉FN₆O₂
MW	394.41
InChIKey	QRGHOAATPOLDPF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.3541
PSA	103.27
MR	105.64
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.63174
PM7_Total_Energy_ev	-4882.74559
PM7_Electronic_Energy_ev	-35484.984
PM7_Dipole_Debye	3.88986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	406.09
PM7_COSMO_Volue_cubic_ang	444.98
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.6396688223059925
OPENEYE_Name	2-[(1~{R},5~{S})-6-[(6-fluoro-2-quinolyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carbohydroxamic acid
SMILES	c1cc(nc2c1cc(cc2)F)CNC3C4C3CN(C4)c5ncc(cn5)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2NCc1ccc2c(n1)ccc(c2)F
InChI	1/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/f/h26H
InChI_3D	1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18+
AuxInfo	1/1/N:1,3,4,2,5,6,7,20,15,16,8,9,11,12,17,18,10,19,14,13,29,26,21,22,23,25,24,27,28/E:(6,7)(9,10)(15,16)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1s5;d6s7;s2d8;s3d5;s4;;s9;;;s15;s16s17;s17s18;s12;s6d13;d7s13;s10d12;s13s15s16;s14;s19s20;d14;s25;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s25;s26;s28;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;10.4175,3.9545,0;10.9975,2.3193,0;1.7371,0,0;11.182,3.3021,0;1.7414,1.0089,0;;3.4848,1.0014,0;9.2914,2.6349,0;12.125,3.635,0;7.5237,2.8616,0;8.0689,1.3382,0;6.7325,2.2502,0;7.0694,1.3087,0;6.0855,1.4875,0;4.3535,1.4968,0;9.4684,3.6241,0;10.0559,1.9825,0;2.6125,1.5125,0;8.3498,2.298,0;12.8848,2.9848,0;5.2222,1.9921,0;12.3082,4.6181,0;13.8277,3.3177,0;-.8653,-.5013,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;10.5098,4.4459,0;11.3778,1.9947,0;7.8472,3.2429,0;7.1784,3.2231,0;8.0313,.8396,0;8.5608,1.2487,0;6.3871,2.6117,0;7.0319,.8101,0;5.912,1.0186,0;4.1058,1.9311,0;4.6012,1.0624,0;12.7932,2.4933,0;5.2248,2.4921,0;14.2076,2.9926,0;
Duplicates	DB15419_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p0.sdf