CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108769_p7 (9393)

Formula C₂₂H₂₄FN₃O₄

MW 413.45

InChIKey IWKCYPDETAFCCC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

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 -0.59

logP 2.8515

PSA 76.21

MR 119.435

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.57727

PM7_Total_Energy_ev -5225.2672

PM7_Electronic_Energy_ev -44098.64996

PM7_Dipole_Debye 59.45382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.335

PM7_LUMO_Energy_ev -2.809

PM7_COSMO_Area_square_ang 402.43

PM7_COSMO_Volue_cubic_ang 477.97

PM7_Electron_Affinity_ev 2.809

PM7_Ionization_Energy_ev 6.335

PM7_Energy_Gap_ev 3.526

PM7_Global_Hardness_ev 1.763

PM7_Global_Softness_ev 0.5672149744753261

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -0.44075

PM7_Electrophilicity_ev 5.928299489506523

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-7-[(5~{S})-5-methyl-1,3,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-5-ium-2-yl]-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC4=C(C3)C[NH+](CC4)C)OC)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES COc1c(N2CC3=C(C2)CC[N@@H+](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/h24H

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)/p+1

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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.4625,1.8403,0;-1.9616,2.714,0;4.3437,-.5122,0;-3.4681,1.8314,0;-1.7862,1.0941,0;-.9758,2.5076,0;-2.4676,3.5765,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9685,2.7037,0;2.6176,3.2625,0;-3.1664,5.3001,0;.0047,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4683,3.5763,0;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;-3.9378,1.6599,0;-3.3789,1.3394,0;-2.1898,.7989,0;-1.535,.6618,0;-.4758,2.5092,0;-.9251,3.0051,0;-1.9986,3.7497,0;-2.5556,4.0687,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3519,3.0247,0;-4.3518,2.3827,0;2.1255,3.3511,0;-2.6738,5.2138,0;-3.6589,5.3863,0;-3.0801,5.7926,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-3.9385,3.7463,0;

Duplicates CHEMBL108769_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.sdf

Formula	C₂₂H₂₄FN₃O₄
MW	413.45
InChIKey	IWKCYPDETAFCCC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
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	-0.59
logP	2.8515
PSA	76.21
MR	119.435
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.57727
PM7_Total_Energy_ev	-5225.2672
PM7_Electronic_Energy_ev	-44098.64996
PM7_Dipole_Debye	59.45382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.335
PM7_LUMO_Energy_ev	-2.809
PM7_COSMO_Area_square_ang	402.43
PM7_COSMO_Volue_cubic_ang	477.97
PM7_Electron_Affinity_ev	2.809
PM7_Ionization_Energy_ev	6.335
PM7_Energy_Gap_ev	3.526
PM7_Global_Hardness_ev	1.763
PM7_Global_Softness_ev	0.5672149744753261
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-0.44075
PM7_Electrophilicity_ev	5.928299489506523
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-[(5~{S})-5-methyl-1,3,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-5-ium-2-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC4=C(C3)C[NH+](CC4)C)OC)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	COc1c(N2CC3=C(C2)CC[N@@H+](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/h24H
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)/p+1
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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-2.4625,1.8403,0;-1.9616,2.714,0;4.3437,-.5122,0;-3.4681,1.8314,0;-1.7862,1.0941,0;-.9758,2.5076,0;-2.4676,3.5765,0;3.6046,3.4343,0;2.9644,4.2025,0;-3.9685,2.7037,0;2.6176,3.2625,0;-3.1664,5.3001,0;.0047,3.7685,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.4683,3.5763,0;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;-3.9378,1.6599,0;-3.3789,1.3394,0;-2.1898,.7989,0;-1.535,.6618,0;-.4758,2.5092,0;-.9251,3.0051,0;-1.9986,3.7497,0;-2.5556,4.0687,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-4.3519,3.0247,0;-4.3518,2.3827,0;2.1255,3.3511,0;-2.6738,5.2138,0;-3.6589,5.3863,0;-3.0801,5.7926,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-3.9385,3.7463,0;
Duplicates	CHEMBL108769_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108769_p7.sdf