CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190509 (2532745)

Formula C₂₁H₂₃N₅O₂

MW 377.45

InChIKey FQIILLCMQDMGGP-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.53018

PSA 98.12

MR 110.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.44533

PM7_Total_Energy_ev -4411.46123

PM7_Electronic_Energy_ev -36720.59536

PM7_Dipole_Debye 8.21894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 401.55

PM7_COSMO_Volue_cubic_ang 461.92

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.028915643802647

OPENEYE_Name (2~{S},4~{R})-1-acetyl-4-[(5-cyano-2-pyridyl)amino]-~{N}-ethyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide

SMILES C(#N)c1ccc(nc1)NC2c3cc(ccc3N(C(C2)C)C(=O)C)C(=O)NCC

Canonical_SMILES CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(cn1)C#N)C[C@@H](N2C(=O)C)C

InChI 1/C21H23N5O2/c1-4-23-21(28)16-6-7-19-17(10-16)18(9-13(2)26(19)14(3)27)25-20-8-5-15(11-22)12-24-20/h5-8,10,12-13,18H,4,9H2,1-3H3,(H,23,28)(H,24,25)/f/h23,25H

InChI_3D 1S/C21H23N5O2/c1-4-23-21(28)16-6-7-19-17(10-16)18(9-13(2)26(19)14(3)27)25-20-8-5-15(11-22)12-24-20/h5-8,10,12-13,18H,4,9H2,1-3H3,(H,23,28)(H,24,25)/t13-,18+/m0/s1

AuxInfo 1/1/N:20,19,18,21,2,3,4,5,15,6,1,7,17,14,8,9,10,16,11,12,13,22,26,23,25,24,28,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;s1s2d7;s3d6;s6;s4d10;s5;s9;;;s10s15;s15;s14;s17;;s20;t1;s7d12;s11s14s17;s12s16;s13s21;d13;d14;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.3156,-5.6033,0;2.0338,-3.8935,0;0,1.0089,0;.8707,1.5185,0;2.3815,-2.9559,0;.8707,-.4993,0;3.6589,-4.5015,0;2.6674,-4.6672,0;;1.7371,0,0;1.7414,1.0089,0;3.373,-2.7903,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;-3.4626,-1.0051,0;-2.5973,-.5038,0;1.9638,-6.5393,0;4.0167,-3.5622,0;2.6125,1.5125,0;3.7207,-1.8526,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;1.5406,-3.9759,0;-.4338,1.2576,0;.8707,2.0185,0;2.063,-2.5705,0;.8712,-.9993,0;3.9757,-4.8884,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;4.2136,-1.7688,0;-1.7328,.4975,0;

Duplicates CHEMBL5190509

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.sdf

Formula	C₂₁H₂₃N₅O₂
MW	377.45
InChIKey	FQIILLCMQDMGGP-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.53018
PSA	98.12
MR	110.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.44533
PM7_Total_Energy_ev	-4411.46123
PM7_Electronic_Energy_ev	-36720.59536
PM7_Dipole_Debye	8.21894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	401.55
PM7_COSMO_Volue_cubic_ang	461.92
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.028915643802647
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-[(5-cyano-2-pyridyl)amino]-~{N}-ethyl-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carboxamide
SMILES	C(#N)c1ccc(nc1)NC2c3cc(ccc3N(C(C2)C)C(=O)C)C(=O)NCC
Canonical_SMILES	CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(cn1)C#N)C[C@@H](N2C(=O)C)C
InChI	1/C21H23N5O2/c1-4-23-21(28)16-6-7-19-17(10-16)18(9-13(2)26(19)14(3)27)25-20-8-5-15(11-22)12-24-20/h5-8,10,12-13,18H,4,9H2,1-3H3,(H,23,28)(H,24,25)/f/h23,25H
InChI_3D	1S/C21H23N5O2/c1-4-23-21(28)16-6-7-19-17(10-16)18(9-13(2)26(19)14(3)27)25-20-8-5-15(11-22)12-24-20/h5-8,10,12-13,18H,4,9H2,1-3H3,(H,23,28)(H,24,25)/t13-,18+/m0/s1
AuxInfo	1/1/N:20,19,18,21,2,3,4,5,15,6,1,7,17,14,8,9,10,16,11,12,13,22,26,23,25,24,28,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;s1s2d7;s3d6;s6;s4d10;s5;s9;;;s10s15;s15;s14;s17;;s20;t1;s7d12;s11s14s17;s12s16;s13s21;d13;d14;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.3156,-5.6033,0;2.0338,-3.8935,0;0,1.0089,0;.8707,1.5185,0;2.3815,-2.9559,0;.8707,-.4993,0;3.6589,-4.5015,0;2.6674,-4.6672,0;;1.7371,0,0;1.7414,1.0089,0;3.373,-2.7903,0;-.8653,-.5013,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;-3.4626,-1.0051,0;-2.5973,-.5038,0;1.9638,-6.5393,0;4.0167,-3.5622,0;2.6125,1.5125,0;3.7207,-1.8526,0;-1.732,-.0025,0;-.8638,-1.5013,0;1.7508,3.015,0;1.5406,-3.9759,0;-.4338,1.2576,0;.8707,2.0185,0;2.063,-2.5705,0;.8712,-.9993,0;3.9757,-4.8884,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;-2.3467,-.9365,0;-2.848,-.0712,0;4.2136,-1.7688,0;-1.7328,.4975,0;
Duplicates	CHEMBL5190509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190509.sdf