CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15419_p7 (12453)

Formula C₂₀H₂₀FN₆O₂

MW 395.42

InChIKey QRGHOAATPOLDPF-BEXTZVNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.937

PSA 107.85

MR 106.898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.28357

PM7_Total_Energy_ev -4889.73673

PM7_Electronic_Energy_ev -36196.26498

PM7_Dipole_Debye 12.04553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -4.545

PM7_COSMO_Area_square_ang 404.74

PM7_COSMO_Volue_cubic_ang 442.66

PM7_Electron_Affinity_ev 4.545

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 6.618

PM7_Global_Hardness_ev 3.309

PM7_Global_Softness_ev 0.3022061045633122

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -0.82725

PM7_Electrophilicity_ev 9.320839528558476

OPENEYE_Name (6-fluoro-2-quinolyl)methyl-[(1~{R},5~{S})-3-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ammonium

SMILES c1cc(nc2c1cc(cc2)F)C[NH2+]C3C4C3CN(C4)c5ncc(cn5)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2[NH2+]Cc1ccc2c(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)/p+1/fC20H20FN6O2/h22,26H/q+1

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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;11.0478,.346,0;11.6452,1.975,0;1.7371,0,0;11.8192,.9902,0;1.7414,1.0089,0;;3.4848,1.0014,0;9.9358,1.6776,0;12.7586,.6473,0;8.1658,1.4698,0;8.7272,2.9872,0;7.3811,2.0895,0;7.7281,3.0274,0;6.7423,2.8591,0;4.3535,1.4968,0;10.1022,.6865,0;10.7073,2.3218,0;2.6125,1.5125,0;8.9979,2.0245,0;13.5253,1.2893,0;5.2222,1.9921,0;12.9313,-.3377,0;14.4646,.9464,0;-.8653,-.5013,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;11.1348,-.1464,0;12.029,2.2955,0;8.4852,1.085,0;7.8166,1.1119,0;8.695,3.4862,0;9.2201,3.0715,0;7.0319,1.7317,0;7.6959,3.5264,0;6.5739,3.3298,0;4.1058,1.9311,0;4.6012,1.0624,0;13.4389,1.7818,0;5.4698,1.5578,0;14.848,1.2674,0;4.9745,2.4265,0;

Duplicates DB15419_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.sdf

Formula	C₂₀H₂₀FN₆O₂
MW	395.42
InChIKey	QRGHOAATPOLDPF-BEXTZVNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.937
PSA	107.85
MR	106.898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.28357
PM7_Total_Energy_ev	-4889.73673
PM7_Electronic_Energy_ev	-36196.26498
PM7_Dipole_Debye	12.04553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-4.545
PM7_COSMO_Area_square_ang	404.74
PM7_COSMO_Volue_cubic_ang	442.66
PM7_Electron_Affinity_ev	4.545
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	6.618
PM7_Global_Hardness_ev	3.309
PM7_Global_Softness_ev	0.3022061045633122
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-0.82725
PM7_Electrophilicity_ev	9.320839528558476
OPENEYE_Name	(6-fluoro-2-quinolyl)methyl-[(1~{R},5~{S})-3-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ammonium
SMILES	c1cc(nc2c1cc(cc2)F)C[NH2+]C3C4C3CN(C4)c5ncc(cn5)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1C[C@@H]2[C@H](C1)[C@H]2[NH2+]Cc1ccc2c(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)/p+1/fC20H20FN6O2/h22,26H/q+1
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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;11.0478,.346,0;11.6452,1.975,0;1.7371,0,0;11.8192,.9902,0;1.7414,1.0089,0;;3.4848,1.0014,0;9.9358,1.6776,0;12.7586,.6473,0;8.1658,1.4698,0;8.7272,2.9872,0;7.3811,2.0895,0;7.7281,3.0274,0;6.7423,2.8591,0;4.3535,1.4968,0;10.1022,.6865,0;10.7073,2.3218,0;2.6125,1.5125,0;8.9979,2.0245,0;13.5253,1.2893,0;5.2222,1.9921,0;12.9313,-.3377,0;14.4646,.9464,0;-.8653,-.5013,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;11.1348,-.1464,0;12.029,2.2955,0;8.4852,1.085,0;7.8166,1.1119,0;8.695,3.4862,0;9.2201,3.0715,0;7.0319,1.7317,0;7.6959,3.5264,0;6.5739,3.3298,0;4.1058,1.9311,0;4.6012,1.0624,0;13.4389,1.7818,0;5.4698,1.5578,0;14.848,1.2674,0;4.9745,2.4265,0;
Duplicates	DB15419_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15419_p7.sdf