CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105030_p0 (5236)

Formula C₂₀H₂₄FN₃O₃

MW 373.43

InChIKey BNDYLFXLDDCBDO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 3.2614

PSA 88.04

MR 104.98

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.60796

PM7_Total_Energy_ev -4689.23497

PM7_Electronic_Energy_ev -37863.94689

PM7_Dipole_Debye 9.75426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 375.8

PM7_COSMO_Volue_cubic_ang 446.34

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.971834748083242

OPENEYE_Name 8-[(3~{S})-3-[(1~{R})-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid

SMILES c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCC(C4)C(C)N)F)C(=O)O

Canonical_SMILES C[C@H]([C@H]1CCN(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)N

InChI 1/C20H24FN3O3/c1-10-17-14(12-3-4-12)7-15(20(26)27)19(25)24(17)9-16(21)18(10)23-6-5-13(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H24FN3O3/c1-10-17-14(12-3-4-12)7-15(20(26)27)19(25)24(17)9-16(21)18(10)23-6-5-13(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/t11-,13+/m1/s1

AuxInfo 1/1/N:18,19,11,12,13,14,1,15,2,5,20,16,17,4,3,8,6,7,9,10,27,23,22,21,24,25,26/E:(3,4)(26,27)/F:18,19,11,12,13,14,1,15,2,5,20,16,17,4,3,8,6,7,9,10,27,23,22,21,24,26,25/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;;s4s11s12;s13s15;s5;;s17s19;s2s6s9;s7s14s15;s20;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s23;s26;/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;-.1137,1.6794,0;.5316,2.4433,0;5.4388,1.6744,0;4.4602,1.4691,0;5.2626,.0621,0;.8722,1.5011,0;5.935,.8044,0;2.6155,2.2425,0;7.7675,-1.246,0;7.1011,-.5004,0;1.7315,-1.0158,0;4.3469,.4752,0;7.8467,.166,0;.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;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;5.8965,1.8757,0;5.286,2.1505,0;4.4103,1.9666,0;3.9602,1.4725,0;5.0108,-.3699,0;5.6661,-.2333,0;1.3648,1.5865,0;6.3408,1.0965,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;8.1403,-.9128,0;7.3947,-1.5792,0;8.1007,-1.6188,0;6.7283,-.8336,0;7.7446,.6554,0;8.3217,.0097,0;-1.3129,-2.7489,0;

Duplicates CHEMBL105030_p0;CHEMBL105399_p0;CHEMBL105452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.sdf

Formula	C₂₀H₂₄FN₃O₃
MW	373.43
InChIKey	BNDYLFXLDDCBDO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	3.2614
PSA	88.04
MR	104.98
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.60796
PM7_Total_Energy_ev	-4689.23497
PM7_Electronic_Energy_ev	-37863.94689
PM7_Dipole_Debye	9.75426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	375.8
PM7_COSMO_Volue_cubic_ang	446.34
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.971834748083242
OPENEYE_Name	8-[(3~{S})-3-[(1~{R})-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-quinolizine-3-carboxylic acid
SMILES	c1c(c(=O)n2cc(c(c(c2c1C3CC3)C)N4CCC(C4)C(C)N)F)C(=O)O
Canonical_SMILES	C[C@H]([C@H]1CCN(C1)c1c(F)cn2c(c1C)c(cc(c2=O)C(=O)O)C1CC1)N
InChI	1/C20H24FN3O3/c1-10-17-14(12-3-4-12)7-15(20(26)27)19(25)24(17)9-16(21)18(10)23-6-5-13(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H24FN3O3/c1-10-17-14(12-3-4-12)7-15(20(26)27)19(25)24(17)9-16(21)18(10)23-6-5-13(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/t11-,13+/m1/s1
AuxInfo	1/1/N:18,19,11,12,13,14,1,15,2,5,20,16,17,4,3,8,6,7,9,10,27,23,22,21,24,25,26/E:(3,4)(26,27)/F:18,19,11,12,13,14,1,15,2,5,20,16,17,4,3,8,6,7,9,10,27,23,22,21,24,26,25/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d4s5;d5;d2s7;s3;s3;;s11;;s13;;s4s11s12;s13s15;s5;;s17s19;s2s6s9;s7s14s15;s20;d9;d10;s10;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s23;s26;/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;-.1137,1.6794,0;.5316,2.4433,0;5.4388,1.6744,0;4.4602,1.4691,0;5.2626,.0621,0;.8722,1.5011,0;5.935,.8044,0;2.6155,2.2425,0;7.7675,-1.246,0;7.1011,-.5004,0;1.7315,-1.0158,0;4.3469,.4752,0;7.8467,.166,0;.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;-.5458,1.931,0;-.2866,1.2102,0;.9652,2.6922,0;.2113,2.8273,0;5.8965,1.8757,0;5.286,2.1505,0;4.4103,1.9666,0;3.9602,1.4725,0;5.0108,-.3699,0;5.6661,-.2333,0;1.3648,1.5865,0;6.3408,1.0965,0;2.1155,2.2447,0;3.1155,2.2403,0;2.6177,2.7425,0;8.1403,-.9128,0;7.3947,-1.5792,0;8.1007,-1.6188,0;6.7283,-.8336,0;7.7446,.6554,0;8.3217,.0097,0;-1.3129,-2.7489,0;
Duplicates	CHEMBL105030_p0;CHEMBL105399_p0;CHEMBL105452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105030_p0.sdf