CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46577_p7 (13645)

Formula C₁₈H₂₀FN₃O₄

MW 361.37

InChIKey GSDSWSVVBLHKDQ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 1.7611

PSA 76.21

MR 102.795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.79354

PM7_Total_Energy_ev -4682.10322

PM7_Electronic_Energy_ev -36512.11578

PM7_Dipole_Debye 48.28823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.719

PM7_LUMO_Energy_ev -2.313

PM7_COSMO_Area_square_ang 349.4

PM7_COSMO_Volue_cubic_ang 409.28

PM7_Electron_Affinity_ev 2.313

PM7_Ionization_Energy_ev 6.719

PM7_Energy_Gap_ev 4.406

PM7_Global_Hardness_ev 2.203

PM7_Global_Softness_ev 0.45392646391284613

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -0.55075

PM7_Electrophilicity_ev 4.628746255106673

OPENEYE_Name (2~{R})-7-fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate

SMILES c1c2c3c(c(c1F)N4CC[NH+](CC4)C)OCC(n3cc(c2=O)C(=O)[O-])C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3cc(c2=O)C(=O)O)C

InChI 1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h20H

InChI_3D 1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p+1/t10-/m1/s1

AuxInfo 1/1/N:17,18,13,14,11,12,1,7,15,16,2,9,6,3,4,8,5,10,26,21,20,19,22,23,25,24/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OOOO-FHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s11;s12;;s15;s16;;s3s7s16;s4s11s12;s13s14s18;d8;d10;s5s15;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s21;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;1.7576,3.0193,0;2.6262,2.5061,0;3.2428,4.1439,0;-4.3333,2.194,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;

Duplicates ChEBI46577_p7;ChEBI63598_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.sdf

Formula	C₁₈H₂₀FN₃O₄
MW	361.37
InChIKey	GSDSWSVVBLHKDQ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	1.7611
PSA	76.21
MR	102.795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.79354
PM7_Total_Energy_ev	-4682.10322
PM7_Electronic_Energy_ev	-36512.11578
PM7_Dipole_Debye	48.28823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.719
PM7_LUMO_Energy_ev	-2.313
PM7_COSMO_Area_square_ang	349.4
PM7_COSMO_Volue_cubic_ang	409.28
PM7_Electron_Affinity_ev	2.313
PM7_Ionization_Energy_ev	6.719
PM7_Energy_Gap_ev	4.406
PM7_Global_Hardness_ev	2.203
PM7_Global_Softness_ev	0.45392646391284613
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-0.55075
PM7_Electrophilicity_ev	4.628746255106673
OPENEYE_Name	(2~{R})-7-fluoro-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILES	c1c2c3c(c(c1F)N4CC[NH+](CC4)C)OCC(n3cc(c2=O)C(=O)[O-])C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3cc(c2=O)C(=O)O)C
InChI	1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/f/h20H
InChI_3D	1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/p+1/t10-/m1/s1
AuxInfo	1/1/N:17,18,13,14,11,12,1,7,15,16,2,9,6,3,4,8,5,10,26,21,20,19,22,23,25,24/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OOOO-FHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;;s11;s12;;s15;s16;;s3s7s16;s4s11s12;s13s14s18;d8;d10;s5s15;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s21;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;1.7576,3.0193,0;2.6262,2.5061,0;3.2428,4.1439,0;-4.3333,2.194,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;2.7749,4.32,0;3.7107,3.9677,0;3.419,4.6118,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;
Duplicates	ChEBI46577_p7;ChEBI63598_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46577_p7.sdf