CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108769_p0 (9392)

Formula C₂₂H₂₄FN₃O₄

MW 413.45

InChIKey IWKCYPDETAFCCC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 -0.96

logP 2.6373

PSA 75.01

MR 118.472

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.77669

PM7_Total_Energy_ev -5229.09554

PM7_Electronic_Energy_ev -44042.348

PM7_Dipole_Debye 9.82454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 398.59

PM7_COSMO_Volue_cubic_ang 473.05

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.679814144521534

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-7-[(5~{S})-5-methyl-3,4,6,7-tetrahydro-1~{H}-pyrrolo[3,4-c]pyridin-2-yl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CC4=C(C3)CN(CC4)C)OC)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES COc1c(N2CC3=C(C2)CCN(C3)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C22H24FN3O4/c1-24-6-5-12-9-25(10-13(12)8-24)19-17(23)7-15-18(21(19)30-2)26(14-3-4-14)11-16(20(15)27)22(28)29/h7,11,14H,3-6,8-10H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H24FN3O4/c1-24-6-5-12-9-25(10-13(12)8-24)19-17(23)7-15-18(21(19)30-2)26(14-3-4-14)11-16(20(15)27)22(28)29/h7,11,14H,3-6,8-10H2,1-2H3,(H,28,29)

AuxInfo 1/1/N:21,22,17,18,13,19,1,16,14,15,7,10,11,20,2,9,6,3,4,8,5,12,30,25,24,23,26,27,28,29/E:(3,4)(28,29)/F:21,22,17,18,13,19,1,16,14,15,7,10,11,20,2,9,6,3,4,8,5,12,30,25,24,23,26,28,27,29/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;;d10;s9;s10;s10;s11;s11;;s17;s13;s17s18;;;s3s7s20;s4s14s15;s16s19s21;d8;d12;s12;s5s22;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s28;/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;-3.1131,2.2134,0;-2.6122,3.0871,0;4.3437,-.5122,0;-4.1187,2.2045,0;-2.4369,1.4672,0;-1.6264,2.8807,0;-3.1182,3.9496,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.6191,3.0768,0;2.6176,3.2625,0;-4.6203,4.8146,0;.0047,3.7685,0;2.6125,1.5125,0;-1.5181,1.8794,0;-4.1189,3.9494,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-4.5884,2.033,0;-4.0295,1.7125,0;-2.8405,1.172,0;-2.1856,1.0349,0;-1.1264,2.8823,0;-1.5757,3.3781,0;-2.6492,4.1228,0;-3.2063,4.4418,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-5.0025,3.3978,0;-5.0024,2.7558,0;2.1255,3.3511,0;-4.1877,5.0653,0;-5.0529,4.5639,0;-4.871,5.2472,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;5.6441,-.2694,0;

Duplicates CHEMBL108769_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.sdf

Formula	C₂₂H₂₄FN₃O₄
MW	413.45
InChIKey	IWKCYPDETAFCCC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	-0.96
logP	2.6373
PSA	75.01
MR	118.472
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.77669
PM7_Total_Energy_ev	-5229.09554
PM7_Electronic_Energy_ev	-44042.348
PM7_Dipole_Debye	9.82454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	398.59
PM7_COSMO_Volue_cubic_ang	473.05
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.679814144521534
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-[(5~{S})-5-methyl-3,4,6,7-tetrahydro-1~{H}-pyrrolo[3,4-c]pyridin-2-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CC4=C(C3)CN(CC4)C)OC)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	COc1c(N2CC3=C(C2)CCN(C3)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C22H24FN3O4/c1-24-6-5-12-9-25(10-13(12)8-24)19-17(23)7-15-18(21(19)30-2)26(14-3-4-14)11-16(20(15)27)22(28)29/h7,11,14H,3-6,8-10H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H24FN3O4/c1-24-6-5-12-9-25(10-13(12)8-24)19-17(23)7-15-18(21(19)30-2)26(14-3-4-14)11-16(20(15)27)22(28)29/h7,11,14H,3-6,8-10H2,1-2H3,(H,28,29)
AuxInfo	1/1/N:21,22,17,18,13,19,1,16,14,15,7,10,11,20,2,9,6,3,4,8,5,12,30,25,24,23,26,27,28,29/E:(3,4)(28,29)/F:21,22,17,18,13,19,1,16,14,15,7,10,11,20,2,9,6,3,4,8,5,12,30,25,24,23,26,28,27,29/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;;d10;s9;s10;s10;s11;s11;;s17;s13;s17s18;;;s3s7s20;s4s14s15;s16s19s21;d8;d12;s12;s5s22;s6;s1;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s28;/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;-3.1131,2.2134,0;-2.6122,3.0871,0;4.3437,-.5122,0;-4.1187,2.2045,0;-2.4369,1.4672,0;-1.6264,2.8807,0;-3.1182,3.9496,0;3.6046,3.4343,0;2.9644,4.2025,0;-4.6191,3.0768,0;2.6176,3.2625,0;-4.6203,4.8146,0;.0047,3.7685,0;2.6125,1.5125,0;-1.5181,1.8794,0;-4.1189,3.9494,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;-4.5884,2.033,0;-4.0295,1.7125,0;-2.8405,1.172,0;-2.1856,1.0349,0;-1.1264,2.8823,0;-1.5757,3.3781,0;-2.6492,4.1228,0;-3.2063,4.4418,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-5.0025,3.3978,0;-5.0024,2.7558,0;2.1255,3.3511,0;-4.1877,5.0653,0;-5.0529,4.5639,0;-4.871,5.2472,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;5.6441,-.2694,0;
Duplicates	CHEMBL108769_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p0.sdf