CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186418 (2528270)

Formula C₂₈H₂₂F₂N₄O₅

MW 532.51

InChIKey DQPHDHTWDABEQF-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 6.1129

PSA 114.57

MR 140.84

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.066

PM7_Total_Energy_ev -6885.99577

PM7_Electronic_Energy_ev -59562.87679

PM7_Dipole_Debye 4.82919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 512.82

PM7_COSMO_Volue_cubic_ang 581.27

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.019

PM7_Global_Hardness_ev 3.5095

PM7_Global_Softness_ev 0.28494087476848556

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.877375

PM7_Electrophilicity_ev 3.202995049152301

OPENEYE_Name 2,6-difluoro-~{N}-[[1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]carbamoyl]benzamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)NC(=O)NC(=O)c5c(cccc5F)F

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(NC(=O)NC(=O)c2c(F)cccc2F)cc2c1[nH]c1c2cccc1

InChI 1/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)/f/h33-34H

InChI_3D 1S/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)

AuxInfo 1/1/N:26,27,28,1,2,3,4,6,7,5,9,10,8,13,11,12,20,21,15,17,18,23,14,22,16,19,24,25,38,39,30,29,31,32,33,34,35,36,37/E:(1,2)(8,9)(11,12)(17,18)(20,21)(29,30)(37,38)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d8s11;d9s10;;d5s11;s12;s9;d10;d17s18;s6d14;d7s14;s13d16;s8;s14;;;;;s22d23;s15s16;s23s25;s24s25;d24;d25;s17s26;s18s27;s19s28;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;/rC:;-.3143,.9606,0;9.6195,-3.2997,0;.9816,-.2059,0;.3605,1.7075,0;9.9236,-2.347,0;8.6368,-3.511,0;3.3258,-.2052,0;3.5853,3.3965,0;5.2357,2.8615,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;8.2721,-1.8147,0;1.3429,1.4971,0;2.9705,1.497,0;3.8952,4.3527,0;5.5457,3.8177,0;4.877,4.5682,0;9.2548,-1.6034,0;7.9581,-2.7696,0;3.9487,1.7045,0;4.3095,.0013,0;7.6034,-1.0712,0;5.9565,-.5349,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;4.6201,.9615,0;2.1552,2.0893,0;4.9782,-.7423,0;6.6251,-1.2785,0;7.913,-.1203,0;6.266,.4159,0;3.2234,5.0935,0;6.5243,4.0234,0;5.1854,5.5195,0;9.563,-.6521,0;6.9804,-2.9798,0;-.3337,-.3724,0;-.8034,1.0645,0;9.9555,-3.67,0;1.1369,-.6812,0;.2068,2.1833,0;10.4124,-2.2419,0;8.4848,-3.9873,0;3.1701,-.6803,0;3.0964,3.2915,0;5.57,2.4897,0;2.3517,4.3933,0;2.1403,5.3707,0;1.7573,4.7763,0;6.3603,5.1294,0;7.3106,4.8182,0;6.991,5.449,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;2.1548,2.5893,0;4.8234,-1.2177,0;6.4703,-1.7539,0;

Duplicates CHEMBL5186418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.sdf

Formula	C₂₈H₂₂F₂N₄O₅
MW	532.51
InChIKey	DQPHDHTWDABEQF-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	6.1129
PSA	114.57
MR	140.84
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.066
PM7_Total_Energy_ev	-6885.99577
PM7_Electronic_Energy_ev	-59562.87679
PM7_Dipole_Debye	4.82919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	512.82
PM7_COSMO_Volue_cubic_ang	581.27
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.019
PM7_Global_Hardness_ev	3.5095
PM7_Global_Softness_ev	0.28494087476848556
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.877375
PM7_Electrophilicity_ev	3.202995049152301
OPENEYE_Name	2,6-difluoro-~{N}-[[1-(3,4,5-trimethoxyphenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]carbamoyl]benzamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4cc(c(c(c4)OC)OC)OC)NC(=O)NC(=O)c5c(cccc5F)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(NC(=O)NC(=O)c2c(F)cccc2F)cc2c1[nH]c1c2cccc1
InChI	1/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)/f/h33-34H
InChI_3D	1S/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)
AuxInfo	1/1/N:26,27,28,1,2,3,4,6,7,5,9,10,8,13,11,12,20,21,15,17,18,23,14,22,16,19,24,25,38,39,30,29,31,32,33,34,35,36,37/E:(1,2)(8,9)(11,12)(17,18)(20,21)(29,30)(37,38)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d8s11;d9s10;;d5s11;s12;s9;d10;d17s18;s6d14;d7s14;s13d16;s8;s14;;;;;s22d23;s15s16;s23s25;s24s25;d24;d25;s17s26;s18s27;s19s28;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s31;s32;/rC:;-.3143,.9606,0;9.6195,-3.2997,0;.9816,-.2059,0;.3605,1.7075,0;9.9236,-2.347,0;8.6368,-3.511,0;3.3258,-.2052,0;3.5853,3.3965,0;5.2357,2.8615,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;8.2721,-1.8147,0;1.3429,1.4971,0;2.9705,1.497,0;3.8952,4.3527,0;5.5457,3.8177,0;4.877,4.5682,0;9.2548,-1.6034,0;7.9581,-2.7696,0;3.9487,1.7045,0;4.3095,.0013,0;7.6034,-1.0712,0;5.9565,-.5349,0;2.246,4.882,0;6.8355,4.9738,0;4.5157,6.2621,0;4.6201,.9615,0;2.1552,2.0893,0;4.9782,-.7423,0;6.6251,-1.2785,0;7.913,-.1203,0;6.266,.4159,0;3.2234,5.0935,0;6.5243,4.0234,0;5.1854,5.5195,0;9.563,-.6521,0;6.9804,-2.9798,0;-.3337,-.3724,0;-.8034,1.0645,0;9.9555,-3.67,0;1.1369,-.6812,0;.2068,2.1833,0;10.4124,-2.2419,0;8.4848,-3.9873,0;3.1701,-.6803,0;3.0964,3.2915,0;5.57,2.4897,0;2.3517,4.3933,0;2.1403,5.3707,0;1.7573,4.7763,0;6.3603,5.1294,0;7.3106,4.8182,0;6.991,5.449,0;4.1444,5.9273,0;4.8871,6.597,0;4.1809,6.6335,0;2.1548,2.5893,0;4.8234,-1.2177,0;6.4703,-1.7539,0;
Duplicates	CHEMBL5186418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186418.sdf