CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198634 (2541563)

Formula C₁₉H₁₈ClN₅O

MW 367.84

InChIKey AAVLXLCJTOLPIR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

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 2.57

logP 4.08838

PSA 82.74

MR 105.612

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.22809

PM7_Total_Energy_ev -4068.93656

PM7_Electronic_Energy_ev -32290.39841

PM7_Dipole_Debye 4.05474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 367.58

PM7_COSMO_Volue_cubic_ang 429.18

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 3.5124091190640057

OPENEYE_Name 2-chloro-4-[[4-(ethylamino)-1,3-dimethyl-2-oxo-6-quinolyl]amino]pyridine-3-carbonitrile

SMILES C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c(c(c(=O)n3C)C)NCC

Canonical_SMILES CCNc1c(C)c(=O)n(c2c1cc(cc2)Nc1ccnc(c1C#N)Cl)C

InChI 1/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:17,16,18,19,3,2,4,6,5,1,14,10,8,7,11,9,13,12,15,26,20,24,21,23,22,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;;;s17;t1;s6d12;s9s15s18;s10s11;s13s19;d15;s12;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-3.2456,-1.876,0;.8707,1.5185,0;0,1.0089,0;-.6446,-2.3734,0;.8707,-.4993,0;-.6431,-3.3786,0;-2.3796,-2.376,0;1.7371,0,0;1.7414,1.0089,0;;-1.5128,-1.8772,0;-2.3781,-3.3812,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;4.3206,-3.2649,0;2.6154,2.5125,0;3.4574,-2.7601,0;-4.1116,-1.376,0;-1.5098,-3.8876,0;2.6125,1.5125,0;-1.5143,-.8772,0;2.5941,-2.2553,0;4.3535,1.4968,0;-3.2449,-3.8799,0;.8707,2.0185,0;-.4338,1.2576,0;-.2123,-2.1222,0;.8712,-.9993,0;-.209,-3.6267,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;4.573,-2.8333,0;4.0682,-3.6965,0;4.7522,-3.5173,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.205,-3.1917,0;3.7098,-2.3285,0;-1.9476,-.6279,0;2.1597,-2.5029,0;

Duplicates CHEMBL5198634

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.sdf

Formula	C₁₉H₁₈ClN₅O
MW	367.84
InChIKey	AAVLXLCJTOLPIR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
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	2.57
logP	4.08838
PSA	82.74
MR	105.612
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.22809
PM7_Total_Energy_ev	-4068.93656
PM7_Electronic_Energy_ev	-32290.39841
PM7_Dipole_Debye	4.05474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	367.58
PM7_COSMO_Volue_cubic_ang	429.18
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	3.5124091190640057
OPENEYE_Name	2-chloro-4-[[4-(ethylamino)-1,3-dimethyl-2-oxo-6-quinolyl]amino]pyridine-3-carbonitrile
SMILES	C(#N)c1c(ccnc1Cl)Nc2ccc3c(c2)c(c(c(=O)n3C)C)NCC
Canonical_SMILES	CCNc1c(C)c(=O)n(c2c1cc(cc2)Nc1ccnc(c1C#N)Cl)C
InChI	1/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:17,16,18,19,3,2,4,6,5,1,14,10,8,7,11,9,13,12,15,26,20,24,21,23,22,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s1;s5;s2d8;s3d5;s4d7;s7;s8;d13;s14;s14;;;s17;t1;s6d12;s9s15s18;s10s11;s13s19;d15;s12;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-3.2456,-1.876,0;.8707,1.5185,0;0,1.0089,0;-.6446,-2.3734,0;.8707,-.4993,0;-.6431,-3.3786,0;-2.3796,-2.376,0;1.7371,0,0;1.7414,1.0089,0;;-1.5128,-1.8772,0;-2.3781,-3.3812,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;4.3206,-3.2649,0;2.6154,2.5125,0;3.4574,-2.7601,0;-4.1116,-1.376,0;-1.5098,-3.8876,0;2.6125,1.5125,0;-1.5143,-.8772,0;2.5941,-2.2553,0;4.3535,1.4968,0;-3.2449,-3.8799,0;.8707,2.0185,0;-.4338,1.2576,0;-.2123,-2.1222,0;.8712,-.9993,0;-.209,-3.6267,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;4.573,-2.8333,0;4.0682,-3.6965,0;4.7522,-3.5173,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.205,-3.1917,0;3.7098,-2.3285,0;-1.9476,-.6279,0;2.1597,-2.5029,0;
Duplicates	CHEMBL5198634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198634.sdf