CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191249 (2533547)

Formula C₂₃H₁₉N₃O₂

MW 369.42

InChIKey GMEIWGDKUZCDBR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.1252

PSA 63.99

MR 108.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.19529

PM7_Total_Energy_ev -4229.59477

PM7_Electronic_Energy_ev -35068.85971

PM7_Dipole_Debye 3.71795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 367.46

PM7_COSMO_Volue_cubic_ang 454.66

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.8734185647807986

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

SMILES c1ccc(cc1)C(=O)c2cn(c3c2cc(cc3)C(=O)NCc4cccnc4)C

Canonical_SMILES O=C(c1ccc2c(c1)c(cn2C)C(=O)c1ccccc1)NCc1cccnc1

InChI 1/C23H19N3O2/c1-26-15-20(22(27)17-7-3-2-4-8-17)19-12-18(9-10-21(19)26)23(28)25-14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H19N3O2/c1-26-15-20(22(27)17-7-3-2-4-8-17)19-12-18(9-10-21(19)26)23(28)25-14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,28)

AuxInfo 1/1/N:22,1,2,3,4,8,5,6,7,9,11,10,12,23,13,18,15,16,14,17,19,20,21,24,26,25,27,28/E:(3,4)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;s4;;;s10;d5s6;s7d10;d13s14;s8d12;s9d14;s15s17;s16;;s18;d11s12;s13s19s22;s21s23;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s26;/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;3.0028,2.268,0;-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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3467,-.9364,0;-2.848,-.0711,0;-1.7328,.4975,0;

Duplicates CHEMBL5191249

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.sdf

Formula	C₂₃H₁₉N₃O₂
MW	369.42
InChIKey	GMEIWGDKUZCDBR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.1252
PSA	63.99
MR	108.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.19529
PM7_Total_Energy_ev	-4229.59477
PM7_Electronic_Energy_ev	-35068.85971
PM7_Dipole_Debye	3.71795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	367.46
PM7_COSMO_Volue_cubic_ang	454.66
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.8734185647807986
OPENEYE_Name	3-benzoyl-1-methyl-~{N}-(3-pyridylmethyl)indole-5-carboxamide
SMILES	c1ccc(cc1)C(=O)c2cn(c3c2cc(cc3)C(=O)NCc4cccnc4)C
Canonical_SMILES	O=C(c1ccc2c(c1)c(cn2C)C(=O)c1ccccc1)NCc1cccnc1
InChI	1/C23H19N3O2/c1-26-15-20(22(27)17-7-3-2-4-8-17)19-12-18(9-10-21(19)26)23(28)25-14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H19N3O2/c1-26-15-20(22(27)17-7-3-2-4-8-17)19-12-18(9-10-21(19)26)23(28)25-14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,28)
AuxInfo	1/1/N:22,1,2,3,4,8,5,6,7,9,11,10,12,23,13,18,15,16,14,17,19,20,21,24,26,25,27,28/E:(3,4)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;d7;;s4;;;s10;d5s6;s7d10;d13s14;s8d12;s9d14;s15s17;s16;;s18;d11s12;s13s19s22;s21s23;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s26;/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;3.0028,2.268,0;-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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3467,-.9364,0;-2.848,-.0711,0;-1.7328,.4975,0;
Duplicates	CHEMBL5191249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191249.sdf