CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186014 (2527831)

Formula C₂₂H₁₇N₃O₂

MW 355.4

InChIKey QBQLYZFZILLSRF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.1148

PSA 74.85

MR 103.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.17949

PM7_Total_Energy_ev -4079.82765

PM7_Electronic_Energy_ev -32834.97664

PM7_Dipole_Debye 3.18123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 349.25

PM7_COSMO_Volue_cubic_ang 432.02

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.0125802707930367

OPENEYE_Name 3-benzoyl-~{N}-(3-pyridylmethyl)-1~{H}-indole-5-carboxamide

SMILES c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCc4cccnc4

Canonical_SMILES O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)NCc1cccnc1

InChI 1/C22H17N3O2/c26-21(16-6-2-1-3-7-16)19-14-24-20-9-8-17(11-18(19)20)22(27)25-13-15-5-4-10-23-12-15/h1-12,14,24H,13H2,(H,25,27)/f/h25H

InChI_3D 1S/C22H17N3O2/c26-21(16-6-2-1-3-7-16)19-14-24-20-9-8-17(11-18(19)20)22(27)25-13-15-5-4-10-23-12-15/h1-12,14,24H,13H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,11,10,12,22,13,18,15,16,14,17,19,20,21,23,24,25,26,27/E:(2,3)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;s4;;;s10;d5s6;s7d10;d13s14;s8d12;s9d14;s15s17;s16;s18;d11s12;s13s19;s21s22;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s24;s25;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;-5.1977,-1.005,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;-4.3301,-.5075,0;.868,1.5138,0;.868,-.4978,0;-5.1977,-2.0102,0;-3.4627,-2.0102,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;-3.4627,-1.005,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;-2.5974,-.5038,0;-4.3302,-2.5179,0;2.6938,1.3169,0;-1.732,-.0025,0;2.3336,-2.0067,0;-.8639,-1.5013,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;-5.6303,-.7544,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;-4.3301,-.0075,0;.868,2.0138,0;.8677,-.9978,0;-5.6314,-2.2589,0;-3.0289,-2.2589,0;3.7858,.5023,0;-2.3467,-.9364,0;-2.848,-.0711,0;2.8483,1.7924,0;-1.7328,.4975,0;

Duplicates CHEMBL5186014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.sdf

Formula	C₂₂H₁₇N₃O₂
MW	355.4
InChIKey	QBQLYZFZILLSRF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.1148
PSA	74.85
MR	103.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.17949
PM7_Total_Energy_ev	-4079.82765
PM7_Electronic_Energy_ev	-32834.97664
PM7_Dipole_Debye	3.18123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	349.25
PM7_COSMO_Volue_cubic_ang	432.02
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.0125802707930367
OPENEYE_Name	3-benzoyl-~{N}-(3-pyridylmethyl)-1~{H}-indole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)c2c[nH]c3c2cc(cc3)C(=O)NCc4cccnc4
Canonical_SMILES	O=C(c1ccc2c(c1)c(c[nH]2)C(=O)c1ccccc1)NCc1cccnc1
InChI	1/C22H17N3O2/c26-21(16-6-2-1-3-7-16)19-14-24-20-9-8-17(11-18(19)20)22(27)25-13-15-5-4-10-23-12-15/h1-12,14,24H,13H2,(H,25,27)/f/h25H
InChI_3D	1S/C22H17N3O2/c26-21(16-6-2-1-3-7-16)19-14-24-20-9-8-17(11-18(19)20)22(27)25-13-15-5-4-10-23-12-15/h1-12,14,24H,13H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,11,10,12,22,13,18,15,16,14,17,19,20,21,23,24,25,26,27/E:(2,3)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;s4;;;s10;d5s6;s7d10;d13s14;s8d12;s9d14;s15s17;s16;s18;d11s12;s13s19;s21s22;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s24;s25;/rC:5.9474,-1.8896,0;5.6411,-.9376,0;5.2803,-2.6347,0;-5.1977,-1.005,0;4.6579,-.7286,0;4.2971,-2.4256,0;0,1.0058,0;-4.3301,-.5075,0;.868,1.5138,0;.868,-.4978,0;-5.1977,-2.0102,0;-3.4627,-2.0102,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;;2.6938,-.3125,0;-3.4627,-1.005,0;1.736,1.0058,0;3.0028,-1.2636,0;-.8653,-.5013,0;-2.5974,-.5038,0;-4.3302,-2.5179,0;2.6938,1.3169,0;-1.732,-.0025,0;2.3336,-2.0067,0;-.8639,-1.5013,0;6.4364,-1.9936,0;5.9763,-.5665,0;5.4355,-3.11,0;-5.6303,-.7544,0;4.5048,-.2526,0;3.9636,-2.7982,0;-.4337,1.2545,0;-4.3301,-.0075,0;.868,2.0138,0;.8677,-.9978,0;-5.6314,-2.2589,0;-3.0289,-2.2589,0;3.7858,.5023,0;-2.3467,-.9364,0;-2.848,-.0711,0;2.8483,1.7924,0;-1.7328,.4975,0;
Duplicates	CHEMBL5186014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186014.sdf