CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105186_p7 (5384)

Formula C₂₁H₂₄FN₃O₃

MW 385.44

InChIKey LPFFKRSIFTURFF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 3.1188

PSA 78.63

MR 112.645

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.48074

PM7_Total_Energy_ev -4808.68536

PM7_Electronic_Energy_ev -40343.83728

PM7_Dipole_Debye 46.09292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.808

PM7_LUMO_Energy_ev -1.884

PM7_COSMO_Area_square_ang 371.62

PM7_COSMO_Volue_cubic_ang 449.08

PM7_Electron_Affinity_ev 1.884

PM7_Ionization_Energy_ev 6.808

PM7_Energy_Gap_ev 4.924

PM7_Global_Hardness_ev 2.462

PM7_Global_Softness_ev 0.4061738424045491

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -0.6155

PM7_Electrophilicity_ev 3.8358480909829407

OPENEYE_Name 8-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCC[NH2+]C5C4)F)C(=O)[O-]

Canonical_SMILES Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCC[NH2+]3)C)c(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/f/h23H

InChI_3D 1S/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t13-,17+/m0/s1

AuxInfo 1/1/N:21,11,14,12,13,15,1,16,2,17,5,18,19,4,3,8,20,6,7,9,10,28,22,24,23,25,26,27/E:(4,5)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;;s12;s11;s11;;;s4s12s13;s14s16;s17s19;s5;s15s20;s2s6s9;s7s16s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;7.4526,1.6606,0;-.1137,1.6794,0;.5316,2.4433,0;6.9488,.7901,0;6.9557,2.535,0;5.2641,.0594,0;4.4591,1.4761,0;.8722,1.5011,0;5.9432,.8029,0;5.4457,1.6786,0;2.6155,2.2425,0;5.955,2.5391,0;1.7315,-1.0158,0;4.3469,.4752,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;7.8372,1.98,0;7.8346,1.338,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.4178,.6168,0;6.8576,.2985,0;6.8713,3.0279,0;7.4265,2.7033,0;5.6665,-.2373,0;5.0111,-.3719,0;3.9591,1.4795,0;4.4103,1.9737,0;1.3648,1.5865,0;6.1974,1.2335,0;5.2391,1.2232,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.4867,2.7142,0;6.045,3.031,0;

Duplicates CHEMBL105186_p7;CHEMBL2111664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.sdf

Formula	C₂₁H₂₄FN₃O₃
MW	385.44
InChIKey	LPFFKRSIFTURFF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	3.1188
PSA	78.63
MR	112.645
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.48074
PM7_Total_Energy_ev	-4808.68536
PM7_Electronic_Energy_ev	-40343.83728
PM7_Dipole_Debye	46.09292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.808
PM7_LUMO_Energy_ev	-1.884
PM7_COSMO_Area_square_ang	371.62
PM7_COSMO_Volue_cubic_ang	449.08
PM7_Electron_Affinity_ev	1.884
PM7_Ionization_Energy_ev	6.808
PM7_Energy_Gap_ev	4.924
PM7_Global_Hardness_ev	2.462
PM7_Global_Softness_ev	0.4061738424045491
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-0.6155
PM7_Electrophilicity_ev	3.8358480909829407
OPENEYE_Name	8-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-1-ium-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylate
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCC[NH2+]C5C4)F)C(=O)[O-]
Canonical_SMILES	Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCC[NH2+]3)C)c(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/f/h23H
InChI_3D	1S/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t13-,17+/m0/s1
AuxInfo	1/1/N:21,11,14,12,13,15,1,16,2,17,5,18,19,4,3,8,20,6,7,9,10,28,22,24,23,25,26,27/E:(4,5)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;;s12;s11;s11;;;s4s12s13;s14s16;s17s19;s5;s15s20;s2s6s9;s7s16s17;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;/rC:;2.5959,-1.5215,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;1.7375,-.0088,0;3.4775,-.0189,0;3.4717,-1.026,0;.8584,-1.5098,0;-.8736,-1.5011,0;7.4526,1.6606,0;-.1137,1.6794,0;.5316,2.4433,0;6.9488,.7901,0;6.9557,2.535,0;5.2641,.0594,0;4.4591,1.4761,0;.8722,1.5011,0;5.9432,.8029,0;5.4457,1.6786,0;2.6155,2.2425,0;5.955,2.5391,0;1.7315,-1.0158,0;4.3469,.4752,0;.8516,-2.5098,0;-1.7371,-.9968,0;-.8787,-2.5011,0;4.3341,-1.5323,0;-.4323,.2512,0;2.5923,-2.0215,0;7.8372,1.98,0;7.8346,1.338,0;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;7.4178,.6168,0;6.8576,.2985,0;6.8713,3.0279,0;7.4265,2.7033,0;5.6665,-.2373,0;5.0111,-.3719,0;3.9591,1.4795,0;4.4103,1.9737,0;1.3648,1.5865,0;6.1974,1.2335,0;5.2391,1.2232,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.4867,2.7142,0;6.045,3.031,0;
Duplicates	CHEMBL105186_p7;CHEMBL2111664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p7.sdf