CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199532 (2542508)

Formula C₁₈H₁₇N₅O₂

MW 335.36

InChIKey QRZQRRJLSOSHFB-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.0312

PSA 89.24

MR 95.6207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.29448

PM7_Total_Energy_ev -3960.73581

PM7_Electronic_Energy_ev -30085.00403

PM7_Dipole_Debye 4.02166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 350.79

PM7_COSMO_Volue_cubic_ang 396.63

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.3740036848792885

OPENEYE_Name 2-(3-methyl-2-oxo-quinoxalin-1-yl)-~{N}-[(~{E})-1-(3-pyridyl)ethylideneamino]acetamide

SMILES c1ccc2c(c1)nc(c(=O)n2CC(=O)NN=C(c3cccnc3)C)C

Canonical_SMILES O=C(Cn1c(=O)c(C)nc2c1cccc2)N/N=C(/c1cccnc1)C

InChI 1/C18H17N5O2/c1-12(14-6-5-9-19-10-14)21-22-17(24)11-23-16-8-4-3-7-15(16)20-13(2)18(23)25/h3-10H,11H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H17N5O2/c1-12(14-6-5-9-19-10-14)21-22-17(24)11-23-16-8-4-3-7-15(16)20-13(2)18(23)25/h3-10H,11H2,1-2H3,(H,22,24)/b21-12+

AuxInfo 1/1/N:17,16,1,2,3,4,5,6,7,8,18,14,12,9,10,11,15,13,19,20,21,23,22,25,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;;s12;s9;;s12;s14;s15;d7s8;s10d12;w14;s11s13s18;s15s21;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s23;/rC:;0,1.0057,0;3.4462,8.016,0;3.4532,7.016,0;.8679,-.4978,0;.8679,1.5135,0;4.3146,8.5222,0;5.1883,7.0232,0;4.3199,6.517,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;2.5959,3.5124,0;4.3408,-.4979,0;5.1899,5.0193,0;2.5985,2.5124,0;5.1901,8.0283,0;2.6038,-.4989,0;3.4579,5.0147,0;2.6012,1.5124,0;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0118,8.2636,0;3.0212,6.7642,0;.8677,-.9978,0;.8679,2.0135,0;4.3111,9.0221,0;5.6216,6.7737,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.4388,5.453,0;4.9411,4.5857,0;5.6236,4.7705,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8942,3.7659,0;

Duplicates CHEMBL5199532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.sdf

Formula	C₁₈H₁₇N₅O₂
MW	335.36
InChIKey	QRZQRRJLSOSHFB-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.0312
PSA	89.24
MR	95.6207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.29448
PM7_Total_Energy_ev	-3960.73581
PM7_Electronic_Energy_ev	-30085.00403
PM7_Dipole_Debye	4.02166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	350.79
PM7_COSMO_Volue_cubic_ang	396.63
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.3740036848792885
OPENEYE_Name	2-(3-methyl-2-oxo-quinoxalin-1-yl)-~{N}-[(~{E})-1-(3-pyridyl)ethylideneamino]acetamide
SMILES	c1ccc2c(c1)nc(c(=O)n2CC(=O)NN=C(c3cccnc3)C)C
Canonical_SMILES	O=C(Cn1c(=O)c(C)nc2c1cccc2)N/N=C(/c1cccnc1)C
InChI	1/C18H17N5O2/c1-12(14-6-5-9-19-10-14)21-22-17(24)11-23-16-8-4-3-7-15(16)20-13(2)18(23)25/h3-10H,11H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H17N5O2/c1-12(14-6-5-9-19-10-14)21-22-17(24)11-23-16-8-4-3-7-15(16)20-13(2)18(23)25/h3-10H,11H2,1-2H3,(H,22,24)/b21-12+
AuxInfo	1/1/N:17,16,1,2,3,4,5,6,7,8,18,14,12,9,10,11,15,13,19,20,21,23,22,25,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;;s12;s9;;s12;s14;s15;d7s8;s10d12;w14;s11s13s18;s15s21;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s23;/rC:;0,1.0057,0;3.4462,8.016,0;3.4532,7.016,0;.8679,-.4978,0;.8679,1.5135,0;4.3146,8.5222,0;5.1883,7.0232,0;4.3199,6.517,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;2.5959,3.5124,0;4.3408,-.4979,0;5.1899,5.0193,0;2.5985,2.5124,0;5.1901,8.0283,0;2.6038,-.4989,0;3.4579,5.0147,0;2.6012,1.5124,0;3.4605,4.0147,0;4.3394,1.5081,0;1.7285,4.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0118,8.2636,0;3.0212,6.7642,0;.8677,-.9978,0;.8679,2.0135,0;4.3111,9.0221,0;5.6216,6.7737,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.4388,5.453,0;4.9411,4.5857,0;5.6236,4.7705,0;3.0985,2.5137,0;2.0985,2.5111,0;3.8942,3.7659,0;
Duplicates	CHEMBL5199532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199532.sdf