CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08875 (8503)

Formula C₂₈H₂₄FN₃O₅

MW 501.51

InChIKey ONIQOQHATWINJY-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 5.6868

PSA 98.78

MR 136.587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.5251

PM7_Total_Energy_ev -6261.42138

PM7_Electronic_Energy_ev -52555.54375

PM7_Dipole_Debye 4.36106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 505.95

PM7_COSMO_Volue_cubic_ang 577.54

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.2421749058074574

OPENEYE_Name ~{N}1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-~{N}1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)

AuxInfo 1/1/N:27,28,7,8,3,4,1,2,5,6,9,24,25,12,10,11,21,16,15,17,13,14,18,19,20,23,22,26,37,29,31,30,33,32,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;s10;s11s13;s1d2;s3d4;s5d6;s9d13;d10;d11s19;s7d8;;;;s24;s22s23s24s25;;;s12d14;s15s22;s16s23;d22;d23;s17s18;s19s27;s20s28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s30;s31;/rC:5.8529,-2.4036,0;4.977,-3.9013,0;8.54,-9.9079,0;6.9125,-9.3066,0;4.9852,-1.8962,0;4.1093,-3.3939,0;8.1916,-10.8508,0;6.5641,-10.2495,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.8444,-3.4036,0;7.8987,-9.1406,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.2019,-11.0264,0;6.702,-4.9084,0;7.6062,-7.4334,0;8.8615,-5.0284,0;9.1986,-5.9699,0;8.2127,-5.7919,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;6.7076,-3.9084,0;8.2452,-8.2026,0;5.8332,-5.4036,0;6.6205,-7.6023,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8553,-11.9644,0;6.2876,-2.1567,0;4.9749,-4.4013,0;9.0327,-9.8227,0;6.5935,-8.9215,0;4.9894,-1.3962,0;3.6756,-3.6427,0;8.5123,-11.2344,0;6.0711,-10.3325,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.2959,-4.7809,0;8.5424,-4.6435,0;9.1964,-6.4699,0;9.6914,-5.8855,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.142,-3.6609,0;8.7381,-8.1181,0;

Duplicates DB08875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.sdf

Formula	C₂₈H₂₄FN₃O₅
MW	501.51
InChIKey	ONIQOQHATWINJY-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	5.6868
PSA	98.78
MR	136.587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.5251
PM7_Total_Energy_ev	-6261.42138
PM7_Electronic_Energy_ev	-52555.54375
PM7_Dipole_Debye	4.36106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	505.95
PM7_COSMO_Volue_cubic_ang	577.54
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.2421749058074574
OPENEYE_Name	~{N}1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-~{N}1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3ccc(cc3)F)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
AuxInfo	1/1/N:27,28,7,8,3,4,1,2,5,6,9,24,25,12,10,11,21,16,15,17,13,14,18,19,20,23,22,26,37,29,31,30,33,32,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;d9;s10;s11s13;s1d2;s3d4;s5d6;s9d13;d10;d11s19;s7d8;;;;s24;s22s23s24s25;;;s12d14;s15s22;s16s23;d22;d23;s17s18;s19s27;s20s28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s30;s31;/rC:5.8529,-2.4036,0;4.977,-3.9013,0;8.54,-9.9079,0;6.9125,-9.3066,0;4.9852,-1.8962,0;4.1093,-3.3939,0;8.1916,-10.8508,0;6.5641,-10.2495,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.8444,-3.4036,0;7.8987,-9.1406,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.2019,-11.0264,0;6.702,-4.9084,0;7.6062,-7.4334,0;8.8615,-5.0284,0;9.1986,-5.9699,0;8.2127,-5.7919,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;6.7076,-3.9084,0;8.2452,-8.2026,0;5.8332,-5.4036,0;6.6205,-7.6023,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8553,-11.9644,0;6.2876,-2.1567,0;4.9749,-4.4013,0;9.0327,-9.8227,0;6.5935,-8.9215,0;4.9894,-1.3962,0;3.6756,-3.6427,0;8.5123,-11.2344,0;6.0711,-10.3325,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;9.2959,-4.7809,0;8.5424,-4.6435,0;9.1964,-6.4699,0;9.6914,-5.8855,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.142,-3.6609,0;8.7381,-8.1181,0;
Duplicates	DB08875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08875.sdf