CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105186_p0 (5383)

Formula C₂₁H₂₄FN₃O₃

MW 385.44

InChIKey LPFFKRSIFTURFF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 2.9046

PSA 74.05

MR 111.682

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.78151

PM7_Total_Energy_ev -4812.08348

PM7_Electronic_Energy_ev -39999.68653

PM7_Dipole_Debye 8.55007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 374.07

PM7_COSMO_Volue_cubic_ang 449.41

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 2.928197624847747

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

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCCNC5C4)F)C(=O)O

Canonical_SMILES Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCCN3)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/h27H

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)/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:21,11,14,12,13,15,1,16,2,17,5,18,19,4,3,8,20,6,7,9,10,28,22,24,23,25,27,26/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;5.1554,2.0857,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.7083,2.974,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105186_p0;CHEMBL2111664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.sdf

Formula	C₂₁H₂₄FN₃O₃
MW	385.44
InChIKey	LPFFKRSIFTURFF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	2.9046
PSA	74.05
MR	111.682
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.78151
PM7_Total_Energy_ev	-4812.08348
PM7_Electronic_Energy_ev	-39999.68653
PM7_Dipole_Debye	8.55007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	374.07
PM7_COSMO_Volue_cubic_ang	449.41
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	2.928197624847747
OPENEYE_Name	8-[(4~{a}~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CC5CCCNC5C4)F)C(=O)O
Canonical_SMILES	Fc1cn2c(c(c1N1C[C@@H]3[C@H](C1)CCCN3)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/h27H
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)/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:21,11,14,12,13,15,1,16,2,17,5,18,19,4,3,8,20,6,7,9,10,28,22,24,23,25,27,26/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;5.1554,2.0857,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;5.7083,2.974,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105186_p0;CHEMBL2111664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105186_p0.sdf