CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189109 (2531146)

Formula C₂₉H₂₇N₃O

MW 433.55

InChIKey ANOMEHYMJYRGEG-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

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 6.05

logP 6.7518

PSA 57.78

MR 136.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.94788

PM7_Total_Energy_ev -4780.20932

PM7_Electronic_Energy_ev -46036.26225

PM7_Dipole_Debye 6.20585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 423.48

PM7_COSMO_Volue_cubic_ang 547.59

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 2.8591982942430705

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

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

Canonical_SMILES Cc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C

InChI 1/C29H27N3O/c1-18-11-13-21(14-12-18)15-16-25-28-23(22-9-4-5-10-24(22)31-28)17-26(30-25)29(33)32-27-19(2)7-6-8-20(27)3/h4-14,17,31H,15-16H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H27N3O/c1-18-11-13-21(14-12-18)15-16-25-28-23(22-9-4-5-10-24(22)31-28)17-26(30-25)29(33)32-27-19(2)7-6-8-20(27)3/h4-14,17,31H,15-16H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:25,26,27,1,2,3,5,6,4,11,7,8,9,10,28,29,12,15,17,18,16,13,14,19,23,22,21,20,24,30,31,32,33/E:(2,3)(7,8)(11,12)(13,14)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;d7;s8;s2;;d4;d12s13;s7d8;s9d10;s5;d6;d11s13;s14;d17s18;s12;d20;s22;s15;s17;s18;s16;s23s28;d22s23;s19s20;s21s24;d24;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;2.4425,5.2072,0;1.9075,3.5567,0;3.3987,4.8972,0;2.8637,3.2467,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.7017,4.5353,0;3.6142,3.9154,0;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;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;.7505,4.8437,0;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;-.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;2.3375,5.696,0;1.5357,3.2224,0;3.7691,5.2331,0;2.9665,2.7574,0;.2068,2.1833,0;3.1701,-.6803,0;.5963,4.3681,0;.9047,5.3193,0;.2748,4.9979,0;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;4.7196,4.0827,0;5.0411,3.4529,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;

Duplicates CHEMBL5189109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.sdf

Formula	C₂₉H₂₇N₃O
MW	433.55
InChIKey	ANOMEHYMJYRGEG-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
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	6.05
logP	6.7518
PSA	57.78
MR	136.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.94788
PM7_Total_Energy_ev	-4780.20932
PM7_Electronic_Energy_ev	-46036.26225
PM7_Dipole_Debye	6.20585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	423.48
PM7_COSMO_Volue_cubic_ang	547.59
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	2.8591982942430705
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-1-[2-(p-tolyl)ethyl]-9~{H}-pyrido[3,4-b]indole-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)CCc4ccc(cc4)C)C(=O)Nc5c(cccc5C)C
Canonical_SMILES	Cc1ccc(cc1)CCc1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1c(C)cccc1C
InChI	1/C29H27N3O/c1-18-11-13-21(14-12-18)15-16-25-28-23(22-9-4-5-10-24(22)31-28)17-26(30-25)29(33)32-27-19(2)7-6-8-20(27)3/h4-14,17,31H,15-16H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H27N3O/c1-18-11-13-21(14-12-18)15-16-25-28-23(22-9-4-5-10-24(22)31-28)17-26(30-25)29(33)32-27-19(2)7-6-8-20(27)3/h4-14,17,31H,15-16H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:25,26,27,1,2,3,5,6,4,11,7,8,9,10,28,29,12,15,17,18,16,13,14,19,23,22,21,20,24,30,31,32,33/E:(2,3)(7,8)(11,12)(13,14)(19,20)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;d7;s8;s2;;d4;d12s13;s7d8;s9d10;s5;d6;d11s13;s14;d17s18;s12;d20;s22;s15;s17;s18;s16;s23s28;d22s23;s19s20;s21s24;d24;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;2.4425,5.2072,0;1.9075,3.5567,0;3.3987,4.8972,0;2.8637,3.2467,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;1.7017,4.5353,0;3.6142,3.9154,0;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;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;.7505,4.8437,0;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;-.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;2.3375,5.696,0;1.5357,3.2224,0;3.7691,5.2331,0;2.9665,2.7574,0;.2068,2.1833,0;3.1701,-.6803,0;.5963,4.3681,0;.9047,5.3193,0;.2748,4.9979,0;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;4.7196,4.0827,0;5.0411,3.4529,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;4.1794,-1.7968,0;
Duplicates	CHEMBL5189109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189109.sdf