CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193001 (2535454)

Formula C₂₀H₂₃N₃O₃

MW 353.42

InChIKey YGBHVHAEEMPHKM-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.8786

PSA 84.08

MR 101.689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.73991

PM7_Total_Energy_ev -4212.04815

PM7_Electronic_Energy_ev -32249.94434

PM7_Dipole_Debye 5.62603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 399.35

PM7_COSMO_Volue_cubic_ang 439.58

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.9217803958818482

OPENEYE_Name methyl 6-[(2-methyl-9~{H}-pyrido[2,3-b]indole-3-carbonyl)amino]hexanoate

SMILES c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)NCCCCCC(=O)OC

Canonical_SMILES COC(=O)CCCCCNC(=O)c1cc2c(nc1C)[nH]c1c2cccc1

InChI 1/C20H23N3O3/c1-13-15(20(25)21-11-7-3-4-10-18(24)26-2)12-16-14-8-5-6-9-17(14)23-19(16)22-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,23)/f/h21,23H

InChI_3D 1S/C20H23N3O3/c1-13-15(20(25)21-11-7-3-4-10-18(24)26-2)12-16-14-8-5-6-9-17(14)23-19(16)22-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,23)

AuxInfo 1/1/N:14,15,18,17,1,2,19,3,4,16,20,5,10,6,8,7,9,13,11,12,23,21,22,25,24,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;;s10;;s13;s16;s17;s18;s19;s10d11;s9s11;s12s20;d12;d13;s13s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-9.0469,-7.0609,0;-5.9203,.2397,0;-9.4167,-8.753,0;-8.3735,-6.3216,0;-7.7002,-5.5823,0;-7.0268,-4.8429,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-10.0238,-6.8474,0;-8.7433,-8.0137,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-9.047,-9.0897,0;-9.7863,-8.4163,0;-9.7534,-9.1226,0;-8.7432,-5.9849,0;-8.0039,-6.6582,0;-8.0698,-5.2456,0;-7.3305,-5.9189,0;-7.3964,-4.5063,0;-6.6571,-5.1796,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-2.4775,1.6478,0;-4.5182,-2.7318,0;

Duplicates CHEMBL5193001

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.sdf

Formula	C₂₀H₂₃N₃O₃
MW	353.42
InChIKey	YGBHVHAEEMPHKM-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.8786
PSA	84.08
MR	101.689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.73991
PM7_Total_Energy_ev	-4212.04815
PM7_Electronic_Energy_ev	-32249.94434
PM7_Dipole_Debye	5.62603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	399.35
PM7_COSMO_Volue_cubic_ang	439.58
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.9217803958818482
OPENEYE_Name	methyl 6-[(2-methyl-9~{H}-pyrido[2,3-b]indole-3-carbonyl)amino]hexanoate
SMILES	c1ccc2c(c1)c3cc(c(nc3[nH]2)C)C(=O)NCCCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCCCNC(=O)c1cc2c(nc1C)[nH]c1c2cccc1
InChI	1/C20H23N3O3/c1-13-15(20(25)21-11-7-3-4-10-18(24)26-2)12-16-14-8-5-6-9-17(14)23-19(16)22-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,23)/f/h21,23H
InChI_3D	1S/C20H23N3O3/c1-13-15(20(25)21-11-7-3-4-10-18(24)26-2)12-16-14-8-5-6-9-17(14)23-19(16)22-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,23)
AuxInfo	1/1/N:14,15,18,17,1,2,19,3,4,16,20,5,10,6,8,7,9,13,11,12,23,21,22,25,24,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;s5;d4s6;d8;s7;s8;;s10;;s13;s16;s17;s18;s19;s10d11;s9s11;s12s20;d12;d13;s13s15;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-1.6599,.5538,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-9.0469,-7.0609,0;-5.9203,.2397,0;-9.4167,-8.753,0;-8.3735,-6.3216,0;-7.7002,-5.5823,0;-7.0268,-4.8429,0;-6.3534,-4.1036,0;-5.6801,-3.3643,0;-4.2648,.7681,0;-2.4768,1.1478,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-10.0238,-6.8474,0;-8.7433,-8.0137,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-9.047,-9.0897,0;-9.7863,-8.4163,0;-9.7534,-9.1226,0;-8.7432,-5.9849,0;-8.0039,-6.6582,0;-8.0698,-5.2456,0;-7.3305,-5.9189,0;-7.3964,-4.5063,0;-6.6571,-5.1796,0;-6.7231,-3.767,0;-5.9838,-4.4403,0;-6.0497,-3.0276,0;-5.3104,-3.701,0;-2.4775,1.6478,0;-4.5182,-2.7318,0;
Duplicates	CHEMBL5193001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193001.sdf