CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197219 (2540079)

Formula C₂₈H₂₄FN₃O

MW 437.52

InChIKey HHKKQDAEDXDILE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.5825

PSA 57.78

MR 131.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.84168

PM7_Total_Energy_ev -5082.22309

PM7_Electronic_Energy_ev -46931.17176

PM7_Dipole_Debye 6.46181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 410.96

PM7_COSMO_Volue_cubic_ang 530.91

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 2.806962349596721

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-1-[2-(2-fluorophenyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccccc4F)C(=O)Nc5c(cccc5C)C

Canonical_SMILES O=C(c1nc(CCc2ccccc2F)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C

InChI 1/C28H24FN3O/c1-17-8-7-9-18(2)26(17)32-28(33)25-16-21-20-11-4-6-13-23(20)31-27(21)24(30-25)15-14-19-10-3-5-12-22(19)29/h3-13,16,31H,14-15H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H24FN3O/c1-17-8-7-9-18(2)26(17)32-28(33)25-16-21-20-11-4-6-13-23(20)31-27(21)24(30-25)15-14-19-10-3-5-12-22(19)29/h3-13,16,31H,14-15H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:25,26,2,1,4,3,5,8,9,7,6,11,10,27,28,12,15,16,17,13,14,21,18,23,22,20,19,24,33,29,30,31,32/E:(1,2)(8,9)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6;d12s13;s8;d9;d7;d10s13;s14;d15s16;d11s17;s12;d19;s22;s15;s16;s17;s23s27;d22s23;s18s19;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;4.5068,6.2542,0;-.3143,.9606,0;5.4836,6.4685,0;7.1831,-4.4892,0;.9816,-.2059,0;4.1985,5.3029,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;6.1589,5.7239,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;6.8233,-2.7918,0;5.5332,-3.9519,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;5.8575,4.7651,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;6.5293,4.0243,0;-.3337,-.3724,0;4.1709,6.6245,0;-.8034,1.0645,0;5.6357,6.9448,0;7.5174,-4.8609,0;1.1369,-.6812,0;3.7096,5.1978,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;6.6473,5.8311,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5197219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.sdf

Formula	C₂₈H₂₄FN₃O
MW	437.52
InChIKey	HHKKQDAEDXDILE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.5825
PSA	57.78
MR	131.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.84168
PM7_Total_Energy_ev	-5082.22309
PM7_Electronic_Energy_ev	-46931.17176
PM7_Dipole_Debye	6.46181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	410.96
PM7_COSMO_Volue_cubic_ang	530.91
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	2.806962349596721
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(2-fluorophenyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccccc4F)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	O=C(c1nc(CCc2ccccc2F)c2c(c1)c1ccccc1[nH]2)Nc1c(C)cccc1C
InChI	1/C28H24FN3O/c1-17-8-7-9-18(2)26(17)32-28(33)25-16-21-20-11-4-6-13-23(20)31-27(21)24(30-25)15-14-19-10-3-5-12-22(19)29/h3-13,16,31H,14-15H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H24FN3O/c1-17-8-7-9-18(2)26(17)32-28(33)25-16-21-20-11-4-6-13-23(20)31-27(21)24(30-25)15-14-19-10-3-5-12-22(19)29/h3-13,16,31H,14-15H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:25,26,2,1,4,3,5,8,9,7,6,11,10,27,28,12,15,16,17,13,14,21,18,23,22,20,19,24,33,29,30,31,32/E:(1,2)(8,9)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6;d12s13;s8;d9;d7;d10s13;s14;d15s16;d11s17;s12;d19;s22;s15;s16;s17;s23s27;d22s23;s18s19;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;4.5068,6.2542,0;-.3143,.9606,0;5.4836,6.4685,0;7.1831,-4.4892,0;.9816,-.2059,0;4.1985,5.3029,0;7.4954,-3.5392,0;6.2054,-4.6993,0;.3605,1.7075,0;6.1589,5.7239,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;6.8233,-2.7918,0;5.5332,-3.9519,0;4.8738,4.5583,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;5.8575,4.7651,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;7.1357,-1.8418,0;4.5556,-4.1621,0;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.9565,-.5349,0;6.5293,4.0243,0;-.3337,-.3724,0;4.1709,6.6245,0;-.8034,1.0645,0;5.6357,6.9448,0;7.5174,-4.8609,0;1.1369,-.6812,0;3.7096,5.1978,0;7.9847,-3.4362,0;6.0513,-5.175,0;.2068,2.1833,0;6.6473,5.8311,0;3.1701,-.6803,0;7.6107,-1.998,0;6.6607,-1.6856,0;7.2919,-1.3668,0;4.4505,-3.6733,0;4.6607,-4.6509,0;4.0667,-4.2672,0;5.0411,3.4529,0;4.0898,3.7612,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5197219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197219.sdf