CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196859 (2539701)

Formula C₂₈H₂₃F₂N₃O

MW 455.51

InChIKey SQMBLUZACVCAGJ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

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 6.02

logP 6.7216

PSA 57.78

MR 131.922

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.62353

PM7_Total_Energy_ev -5534.45317

PM7_Electronic_Energy_ev -49816.71177

PM7_Dipole_Debye 7.91222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 416.57

PM7_COSMO_Volue_cubic_ang 541.92

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 2.984792139384117

OPENEYE_Name 1-[2-(3,5-difluorophenyl)ethyl]-~{N}-(2,6-dimethylphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4cc(cc(c4)F)F)C(=O)Nc5c(cccc5C)C

Canonical_SMILES Fc1cc(CCc2nc(cc3c2[nH]c2c3cccc2)C(=O)Nc2c(C)cccc2C)cc(c1)F

InChI 1/C28H23F2N3O/c1-16-6-5-7-17(2)26(16)33-28(34)25-15-22-21-8-3-4-9-23(21)32-27(22)24(31-25)11-10-18-12-19(29)14-20(30)13-18/h3-9,12-15,32H,10-11H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H23F2N3O/c1-16-6-5-7-17(2)26(16)33-28(34)25-15-22-21-8-3-4-9-23(21)32-27(22)24(31-25)11-10-18-12-19(29)14-20(30)13-18/h3-9,12-15,32H,10-11H2,1-2H3,(H,33,34)

AuxInfo 1/1/N:25,26,1,2,3,5,6,4,7,27,28,9,10,11,8,14,15,16,20,21,12,13,17,23,22,19,18,24,33,34,29,30,31,32/E:(1,2)(6,7)(12,13)(16,17)(19,20)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;;d4;d8s12;s5;d6;d9s10;d7s12;s13;d14s15;s9d11;d10s11;s8;d18;s22;s14;s15;s16;s23s27;d22s23;s17s18;s19s24;d24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;.3605,1.7075,0;3.3258,-.2052,0;5.8515,4.7683,0;4.2018,5.3058,0;5.492,6.4658,0;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;6.164,5.7183,0;4.5075,6.2634,0;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;7.1427,5.924,0;3.8389,7.007,0;-.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;.2068,2.1833,0;3.1701,-.6803,0;6.1858,4.3965,0;3.7129,5.2008,0;5.6483,6.9407,0;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 CHEMBL5196859

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.sdf

Formula	C₂₈H₂₃F₂N₃O
MW	455.51
InChIKey	SQMBLUZACVCAGJ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
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	6.02
logP	6.7216
PSA	57.78
MR	131.922
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.62353
PM7_Total_Energy_ev	-5534.45317
PM7_Electronic_Energy_ev	-49816.71177
PM7_Dipole_Debye	7.91222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	416.57
PM7_COSMO_Volue_cubic_ang	541.92
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	2.984792139384117
OPENEYE_Name	1-[2-(3,5-difluorophenyl)ethyl]-~{N}-(2,6-dimethylphenyl)-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4cc(cc(c4)F)F)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	Fc1cc(CCc2nc(cc3c2[nH]c2c3cccc2)C(=O)Nc2c(C)cccc2C)cc(c1)F
InChI	1/C28H23F2N3O/c1-16-6-5-7-17(2)26(16)33-28(34)25-15-22-21-8-3-4-9-23(21)32-27(22)24(31-25)11-10-18-12-19(29)14-20(30)13-18/h3-9,12-15,32H,10-11H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H23F2N3O/c1-16-6-5-7-17(2)26(16)33-28(34)25-15-22-21-8-3-4-9-23(21)32-27(22)24(31-25)11-10-18-12-19(29)14-20(30)13-18/h3-9,12-15,32H,10-11H2,1-2H3,(H,33,34)
AuxInfo	1/1/N:25,26,1,2,3,5,6,4,7,27,28,9,10,11,8,14,15,16,20,21,12,13,17,23,22,19,18,24,33,34,29,30,31,32/E:(1,2)(6,7)(12,13)(16,17)(19,20)(29,30)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;;d4;d8s12;s5;d6;d9s10;d7s12;s13;d14s15;s9d11;d10s11;s8;d18;s22;s14;s15;s16;s23s27;d22s23;s17s18;s19s24;d24;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;.3605,1.7075,0;3.3258,-.2052,0;5.8515,4.7683,0;4.2018,5.3058,0;5.492,6.4658,0;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;6.164,5.7183,0;4.5075,6.2634,0;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;7.1427,5.924,0;3.8389,7.007,0;-.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;.2068,2.1833,0;3.1701,-.6803,0;6.1858,4.3965,0;3.7129,5.2008,0;5.6483,6.9407,0;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	CHEMBL5196859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196859.sdf