CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187646 (2529567)

Formula C₂₈H₂₄FN₃O

MW 437.52

InChIKey GWKZXXJRAMHMAD-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 9.28915

PM7_Total_Energy_ev -5082.2471

PM7_Electronic_Energy_ev -46162.54932

PM7_Dipole_Debye 7.78697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 416.66

PM7_COSMO_Volue_cubic_ang 532.6

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 2.957618502767652

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

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)F)C(=O)Nc5c(cccc5C)C

Canonical_SMILES Fc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C

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

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

AuxInfo 1/1/N:25,26,1,2,3,5,6,4,9,7,8,27,10,11,28,12,16,17,15,21,13,14,18,23,22,20,19,24,33,29,30,31,32/E:(1,2)(6,7)(10,11)(13,14)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;d16s17;s10d11;s12;d19;s22;s16;s17;s15;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:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;4.202,5.2991,0;5.8524,4.764,0;.3605,1.7075,0;4.512,6.2553,0;6.1624,5.7203,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;5.4937,6.4707,0;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;5.8021,7.422,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;3.7131,5.1941,0;6.1867,4.3922,0;.2068,2.1833,0;4.176,6.6256,0;6.6517,5.8231,0;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 CHEMBL5187646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.sdf

Formula	C₂₈H₂₄FN₃O
MW	437.52
InChIKey	GWKZXXJRAMHMAD-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	9.28915
PM7_Total_Energy_ev	-5082.2471
PM7_Electronic_Energy_ev	-46162.54932
PM7_Dipole_Debye	7.78697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	416.66
PM7_COSMO_Volue_cubic_ang	532.6
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	2.957618502767652
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)F)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	Fc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C
InChI	1/C28H24FN3O/c1-17-6-5-7-18(2)26(17)32-28(33)25-16-22-21-8-3-4-9-23(21)31-27(22)24(30-25)15-12-19-10-13-20(29)14-11-19/h3-11,13-14,16,31H,12,15H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H24FN3O/c1-17-6-5-7-18(2)26(17)32-28(33)25-16-22-21-8-3-4-9-23(21)31-27(22)24(30-25)15-12-19-10-13-20(29)14-11-19/h3-11,13-14,16,31H,12,15H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:25,26,1,2,3,5,6,4,9,7,8,27,10,11,28,12,16,17,15,21,13,14,18,23,22,20,19,24,33,29,30,31,32/E:(1,2)(6,7)(10,11)(13,14)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;d16s17;s10d11;s12;d19;s22;s16;s17;s15;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:;-.3143,.9606,0;7.1831,-4.4892,0;.9816,-.2059,0;7.4954,-3.5392,0;6.2054,-4.6993,0;4.202,5.2991,0;5.8524,4.764,0;.3605,1.7075,0;4.512,6.2553,0;6.1624,5.7203,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.8738,4.5583,0;6.8233,-2.7918,0;5.5332,-3.9519,0;1.3429,1.4971,0;2.9705,1.497,0;5.8388,-2.9943,0;5.4937,6.4707,0;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;5.8021,7.422,0;-.3337,-.3724,0;-.8034,1.0645,0;7.5174,-4.8609,0;1.1369,-.6812,0;7.9847,-3.4362,0;6.0513,-5.175,0;3.7131,5.1941,0;6.1867,4.3922,0;.2068,2.1833,0;4.176,6.6256,0;6.6517,5.8231,0;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	CHEMBL5187646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187646.sdf