CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189189 (2531243)

Formula C₂₉H₂₇N₃O₂

MW 449.55

InChIKey XGSXGYDNUYIKIH-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 6.452

PSA 67.01

MR 138.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.87412

PM7_Total_Energy_ev -5074.98603

PM7_Electronic_Energy_ev -49027.54219

PM7_Dipole_Debye 5.68131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 426.43

PM7_COSMO_Volue_cubic_ang 556.69

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 2.89361456671983

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

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

Canonical_SMILES COc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C

InChI 1/C29H27N3O2/c1-18-7-6-8-19(2)27(18)32-29(33)26-17-23-22-9-4-5-10-24(22)31-28(23)25(30-26)16-13-20-11-14-21(34-3)15-12-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H27N3O2/c1-18-7-6-8-19(2)27(18)32-29(33)26-17-23-22-9-4-5-10-24(22)31-28(23)25(30-26)16-13-20-11-14-21(34-3)15-12-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:25,26,27,1,2,3,5,6,4,9,7,8,28,10,11,29,12,16,17,15,21,13,14,18,23,22,20,19,24,30,31,32,33,34/E:(1,2)(7,8)(11,12)(14,15)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;d16s17;s10d11;s12;d19;s22;s16;s17;;s15;s23s28;d22s23;s18s19;s20s24;d24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;/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;5.1325,8.1647,0;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;4.7611,7.8299,0;5.5038,8.4995,0;4.7977,8.536,0;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 CHEMBL5189189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.sdf

Formula	C₂₉H₂₇N₃O₂
MW	449.55
InChIKey	XGSXGYDNUYIKIH-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	6.452
PSA	67.01
MR	138.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.87412
PM7_Total_Energy_ev	-5074.98603
PM7_Electronic_Energy_ev	-49027.54219
PM7_Dipole_Debye	5.68131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	426.43
PM7_COSMO_Volue_cubic_ang	556.69
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	2.89361456671983
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(4-methoxyphenyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)OC)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	COc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C
InChI	1/C29H27N3O2/c1-18-7-6-8-19(2)27(18)32-29(33)26-17-23-22-9-4-5-10-24(22)31-28(23)25(30-26)16-13-20-11-14-21(34-3)15-12-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H27N3O2/c1-18-7-6-8-19(2)27(18)32-29(33)26-17-23-22-9-4-5-10-24(22)31-28(23)25(30-26)16-13-20-11-14-21(34-3)15-12-20/h4-12,14-15,17,31H,13,16H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:25,26,27,1,2,3,5,6,4,9,7,8,28,10,11,29,12,16,17,15,21,13,14,18,23,22,20,19,24,30,31,32,33,34/E:(1,2)(7,8)(11,12)(14,15)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d4;d12s13;s7d8;s5;d6;d9s13;s14;d16s17;s10d11;s12;d19;s22;s16;s17;;s15;s23s28;d22s23;s18s19;s20s24;d24;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s32;/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;5.1325,8.1647,0;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;4.7611,7.8299,0;5.5038,8.4995,0;4.7977,8.536,0;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	CHEMBL5189189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189189.sdf