CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06600_p7 (5942)

Formula C₂₀H₂₅N₃O₄

MW 371.44

InChIKey AVPQPGFLVZTJOR-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.5649

PSA 99.41

MR 108.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.23045

PM7_Total_Energy_ev -4528.40812

PM7_Electronic_Energy_ev -38634.72973

PM7_Dipole_Debye 50.98251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.473

PM7_LUMO_Energy_ev -2.195

PM7_COSMO_Area_square_ang 367.38

PM7_COSMO_Volue_cubic_ang 451.9

PM7_Electron_Affinity_ev 2.195

PM7_Ionization_Energy_ev 6.473

PM7_Energy_Gap_ev 4.278

PM7_Global_Hardness_ev 2.139

PM7_Global_Softness_ev 0.4675081813931744

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -0.53475

PM7_Electrophilicity_ev 4.390733052828424

OPENEYE_Name 7-[(1~{R},3~{S},5~{S})-3-azaniumyl-5-methyl-1-piperidyl]-1-cyclopropyl-8-methoxy-4-oxo-quinoline-3-carboxylate

SMILES c1cc(c(c2c1c(=O)c(cn2C3CC3)C(=O)[O-])OC)N4CC(CC(C4)[NH3+])C

Canonical_SMILES COc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H](C)C[C@@H](C1)[NH3+]

InChI 1/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/f/h21H

InChI_3D 1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:19,20,11,12,1,2,13,14,15,7,16,18,17,3,9,4,5,8,6,10,23,22,21,24,25,26,27/E:(3,4)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;s9;;s11;;;;s13s14;s11s12;s13s15;s16;;s5s7s17;s4s14s15;s18;d8;d10;s10;s6s20;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,2.5064,0;-.8764,2.5114,0;-1.7395,1.0063,0;-1.7484,3.0115,0;2.6154,2.5125,0;-2.6115,1.5063,0;-2.8799,4.3465,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2067,-.1393,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-1.4285,3.3957,0;2.1233,2.6011,0;-3.104,1.5927,0;-3.2613,4.0232,0;-2.4984,4.6698,0;-3.2031,4.728,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.7365,-.3094,0;-3.3768,-.6095,0;-3.6769,.0308,0;

Duplicates DB06600_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.sdf

Formula	C₂₀H₂₅N₃O₄
MW	371.44
InChIKey	AVPQPGFLVZTJOR-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.5649
PSA	99.41
MR	108.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.23045
PM7_Total_Energy_ev	-4528.40812
PM7_Electronic_Energy_ev	-38634.72973
PM7_Dipole_Debye	50.98251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.473
PM7_LUMO_Energy_ev	-2.195
PM7_COSMO_Area_square_ang	367.38
PM7_COSMO_Volue_cubic_ang	451.9
PM7_Electron_Affinity_ev	2.195
PM7_Ionization_Energy_ev	6.473
PM7_Energy_Gap_ev	4.278
PM7_Global_Hardness_ev	2.139
PM7_Global_Softness_ev	0.4675081813931744
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-0.53475
PM7_Electrophilicity_ev	4.390733052828424
OPENEYE_Name	7-[(1~{R},3~{S},5~{S})-3-azaniumyl-5-methyl-1-piperidyl]-1-cyclopropyl-8-methoxy-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(c(c2c1c(=O)c(cn2C3CC3)C(=O)[O-])OC)N4CC(CC(C4)[NH3+])C
Canonical_SMILES	COc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)N1C[C@@H](C)C[C@@H](C1)[NH3+]
InChI	1/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/f/h21H
InChI_3D	1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:19,20,11,12,1,2,13,14,15,7,16,18,17,3,9,4,5,8,6,10,23,22,21,24,25,26,27/E:(3,4)(25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;s9;;s11;;;;s13s14;s11s12;s13s15;s16;;s5s7s17;s4s14s15;s18;d8;d10;s10;s6s20;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s23;s23;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;-2.6115,2.5064,0;-.8764,2.5114,0;-1.7395,1.0063,0;-1.7484,3.0115,0;2.6154,2.5125,0;-2.6115,1.5063,0;-2.8799,4.3465,0;1.7367,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2067,-.1393,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-3.1038,2.4186,0;-2.7844,2.9755,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-1.4285,3.3957,0;2.1233,2.6011,0;-3.104,1.5927,0;-3.2613,4.0232,0;-2.4984,4.6698,0;-3.2031,4.728,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.7365,-.3094,0;-3.3768,-.6095,0;-3.6769,.0308,0;
Duplicates	DB06600_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06600_p7.sdf