CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01208_p7 (1413)

Formula C₁₉H₂₂F₂N₄O₃

MW 392.41

InChIKey DZZWHBIBMUVIIW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 3.2708

PSA 105.17

MR 110.185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.98906

PM7_Total_Energy_ev -5188.33616

PM7_Electronic_Energy_ev -41594.95045

PM7_Dipole_Debye 47.41375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.722

PM7_LUMO_Energy_ev -1.904

PM7_COSMO_Area_square_ang 374.67

PM7_COSMO_Volue_cubic_ang 441.6

PM7_Electron_Affinity_ev 1.904

PM7_Ionization_Energy_ev 6.722

PM7_Energy_Gap_ev 4.818

PM7_Global_Hardness_ev 2.409

PM7_Global_Softness_ev 0.41511000415110005

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -0.60225

PM7_Electrophilicity_ev 3.860931714404317

OPENEYE_Name 5-amino-1-cyclopropyl-7-[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylate

SMILES c12c(c(c(c(c1N)F)N3CC([NH2+]C(C3)C)C)F)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES C[C@@H]1[NH2+][C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/f/h23H

InChI_3D 1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/p+1/t8-,9+

AuxInfo 1/1/N:18,19,11,12,13,14,7,16,17,15,9,1,6,5,4,2,3,8,10,28,27,23,20,22,21,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NNNOOO-FFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s1;d7s8;s9;;s11;;;s11s12;s13;s14;s16;s17;s16s17;s2s7s15;s3s13s14;s4;d8;d10;s10;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s23;s20;/rC:1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6176,3.2625,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-3.1931,-.146,0;-.6161,4.348,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.1255,3.3511,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-2.7224,-.3147,0;-3.6637,.0227,0;-3.3618,-.6167,0;-.9995,4.669,0;-.2328,4.027,0;-.2951,4.7314,0;-3.1033,2.417,0;.439,-1.7498,0;1.305,-1.7488,0;-2.7829,2.9759,0;

Duplicates DB01208_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.sdf

Formula	C₁₉H₂₂F₂N₄O₃
MW	392.41
InChIKey	DZZWHBIBMUVIIW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	3.2708
PSA	105.17
MR	110.185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.98906
PM7_Total_Energy_ev	-5188.33616
PM7_Electronic_Energy_ev	-41594.95045
PM7_Dipole_Debye	47.41375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.722
PM7_LUMO_Energy_ev	-1.904
PM7_COSMO_Area_square_ang	374.67
PM7_COSMO_Volue_cubic_ang	441.6
PM7_Electron_Affinity_ev	1.904
PM7_Ionization_Energy_ev	6.722
PM7_Energy_Gap_ev	4.818
PM7_Global_Hardness_ev	2.409
PM7_Global_Softness_ev	0.41511000415110005
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-0.60225
PM7_Electrophilicity_ev	3.860931714404317
OPENEYE_Name	5-amino-1-cyclopropyl-7-[(3~{R},5~{S})-3,5-dimethylpiperazin-4-ium-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylate
SMILES	c12c(c(c(c(c1N)F)N3CC([NH2+]C(C3)C)C)F)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	C[C@@H]1[NH2+][C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/f/h23H
InChI_3D	1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/p+1/t8-,9+
AuxInfo	1/1/N:18,19,11,12,13,14,7,16,17,15,9,1,6,5,4,2,3,8,10,28,27,23,20,22,21,24,25,26/E:(1,2)(3,4)(5,6)(8,9)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+NNNOOO-FFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s1;d7s8;s9;;s11;;;s11s12;s13;s14;s16;s17;s16s17;s2s7s15;s3s13s14;s4;d8;d10;s10;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s23;s20;/rC:1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6176,3.2625,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-3.1931,-.146,0;-.6161,4.348,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;.8718,-1.4993,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;2.1255,3.3511,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-2.7224,-.3147,0;-3.6637,.0227,0;-3.3618,-.6167,0;-.9995,4.669,0;-.2328,4.027,0;-.2951,4.7314,0;-3.1033,2.417,0;.439,-1.7498,0;1.305,-1.7488,0;-2.7829,2.9759,0;
Duplicates	DB01208_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01208_p7.sdf