CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107544_p0 (8061)

Formula C₂₀H₂₁ClFN₃O₃

MW 405.86

InChIKey VRXORHRXNRJZCQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

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 0.2

logP 3.4091

PSA 74.57

MR 112.563

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.54825

PM7_Total_Energy_ev -4915.74848

PM7_Electronic_Energy_ev -39893.90037

PM7_Dipole_Debye 6.1151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 373.99

PM7_COSMO_Volue_cubic_ang 448.4

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.186599486813044

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

SMILES c1c2c(c(c(c1F)N3CC4CCCNC4C3)Cl)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES Fc1cc2c(=O)c(cn(c2c(c1N1C[C@@H]2[C@H](C1)CCCN2)Cl)C1CC1)C(=O)O

InChI 1/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/f/h27H

InChI_3D 1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,28,27,21,23,22,24,25,26/E:(3,4)(27,28)/F:11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,28,27,21,23,22,24,26,25/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;s15s20;s3s7s19;s4s16s17;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2694,0;

Duplicates CHEMBL107544_p0;CHEMBL111044_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.sdf

Formula	C₂₀H₂₁ClFN₃O₃
MW	405.86
InChIKey	VRXORHRXNRJZCQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
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	0.2
logP	3.4091
PSA	74.57
MR	112.563
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.54825
PM7_Total_Energy_ev	-4915.74848
PM7_Electronic_Energy_ev	-39893.90037
PM7_Dipole_Debye	6.1151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	373.99
PM7_COSMO_Volue_cubic_ang	448.4
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.186599486813044
OPENEYE_Name	7-[(4~{a}~{S},6~{S},7~{a}~{S})-1,2,3,4,4~{a},5,7,7~{a}-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CC4CCCNC4C3)Cl)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	Fc1cc2c(=O)c(cn(c2c(c1N1C[C@@H]2[C@H](C1)CCCN2)Cl)C1CC1)C(=O)O
InChI	1/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/f/h27H
InChI_3D	1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,28,27,21,23,22,24,25,26/E:(3,4)(27,28)/F:11,12,13,14,15,1,16,7,17,18,19,2,9,5,20,6,3,4,8,10,28,27,21,23,22,24,26,25/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;s11;;s13;s11;;;s12s16;s13s14;s17s18;s15s20;s3s7s19;s4s16s17;d8;d10;s10;s5;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4673,3.5778,0;-2.4617,3.5866,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9677,2.7053,0;-.9758,2.5075,0;-1.7864,1.094,0;-1.9614,2.7142,0;2.6176,3.2625,0;-2.4624,1.8406,0;-3.4624,1.8416,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;3.9191,1.2491,0;-3.938,3.7466,0;-3.3838,4.0708,0;-2.5509,4.0786,0;-1.992,3.7581,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3492,2.3821,0;-4.3519,3.0252,0;-.9249,3.0049,0;-.4758,2.5089,0;-1.5352,.6617,0;-2.1901,.799,0;-2.4614,2.7142,0;2.1255,3.3511,0;-2.6654,1.3836,0;-3.7114,1.408,0;5.6441,-.2694,0;
Duplicates	CHEMBL107544_p0;CHEMBL111044_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107544_p0.sdf