CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198131_p0_t0 (2541034)

Formula C₂₁H₁₆ClN₃O₃

MW 393.83

InChIKey YBOIONUAGKISPU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.2024

PSA 91.32

MR 107.368

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.76144

PM7_Total_Energy_ev -4505.14889

PM7_Electronic_Energy_ev -34410.59095

PM7_Dipole_Debye 6.35543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -1.968

PM7_COSMO_Area_square_ang 385.97

PM7_COSMO_Volue_cubic_ang 434.85

PM7_Electron_Affinity_ev 1.968

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 6.654

PM7_Global_Hardness_ev 3.327

PM7_Global_Softness_ev 0.30057108506161706

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -0.83175

PM7_Electrophilicity_ev 4.213559513074842

OPENEYE_Name 2-[2-[(7-chloro-4-quinolyl)amino]ethylamino]-3-hydroxy-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)NCCNc3ccnc4c3ccc(c4)Cl

Canonical_SMILES Clc1ccc2c(c1)nccc2NCCNC1=C(O)C(=O)c2c(C1=O)cccc2

InChI 1/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/f/h24H

InChI_3D 1S/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)

AuxInfo 1/1/N:1,2,4,5,6,3,7,9,20,21,8,15,11,12,10,14,13,18,16,17,19,28,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;d5s11;s8s10;s7d10;s6d8;s11;s12;s16;s17d18;;s20;s9d13;s14s20;s18s21;d16;d17;s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s24;s27;/rC:6.9053,-7.0373,0;6.0316,-7.5354,0;.8707,-.4993,0;6.9079,-6.0368,0;5.1606,-7.033,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;6.045,-5.5283,0;5.1719,-6.0275,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.0491,-4.5282,0;4.3031,-5.5266,0;5.1824,-4.0197,0;4.3094,-4.519,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.9179,-4.0331,0;3.4357,-6.0242,0;3.4459,-4.0145,0;-.8675,1.5063,0;7.3373,-7.2891,0;6.0303,-8.0354,0;.8712,-.9993,0;7.3423,-5.7893,0;4.7262,-7.2806,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;5.6224,-2.7722,0;3.0116,-4.2622,0;

Duplicates CHEMBL5198131_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.sdf

Formula	C₂₁H₁₆ClN₃O₃
MW	393.83
InChIKey	YBOIONUAGKISPU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.2024
PSA	91.32
MR	107.368
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.76144
PM7_Total_Energy_ev	-4505.14889
PM7_Electronic_Energy_ev	-34410.59095
PM7_Dipole_Debye	6.35543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-1.968
PM7_COSMO_Area_square_ang	385.97
PM7_COSMO_Volue_cubic_ang	434.85
PM7_Electron_Affinity_ev	1.968
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	6.654
PM7_Global_Hardness_ev	3.327
PM7_Global_Softness_ev	0.30057108506161706
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-0.83175
PM7_Electrophilicity_ev	4.213559513074842
OPENEYE_Name	2-[2-[(7-chloro-4-quinolyl)amino]ethylamino]-3-hydroxy-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)NCCNc3ccnc4c3ccc(c4)Cl
Canonical_SMILES	Clc1ccc2c(c1)nccc2NCCNC1=C(O)C(=O)c2c(C1=O)cccc2
InChI	1/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)/f/h24H
InChI_3D	1S/C21H16ClN3O3/c22-12-5-6-15-16(7-8-23-17(15)11-12)24-9-10-25-18-19(26)13-3-1-2-4-14(13)20(27)21(18)28/h1-8,11,25,28H,9-10H2,(H,23,24)
AuxInfo	1/1/N:1,2,4,5,6,3,7,9,20,21,8,15,11,12,10,14,13,18,16,17,19,28,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s3;d4;d5s11;s8s10;s7d10;s6d8;s11;s12;s16;s17d18;;s20;s9d13;s14s20;s18s21;d16;d17;s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s24;s27;/rC:6.9053,-7.0373,0;6.0316,-7.5354,0;.8707,-.4993,0;6.9079,-6.0368,0;5.1606,-7.033,0;;3.4805,-.0073,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;6.045,-5.5283,0;5.1719,-6.0275,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;6.0491,-4.5282,0;4.3031,-5.5266,0;5.1824,-4.0197,0;4.3094,-4.519,0;3.4615,-2.0101,0;4.3248,-2.5149,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.9179,-4.0331,0;3.4357,-6.0242,0;3.4459,-4.0145,0;-.8675,1.5063,0;7.3373,-7.2891,0;6.0303,-8.0354,0;.8712,-.9993,0;7.3423,-5.7893,0;4.7262,-7.2806,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;3.9191,1.2491,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;2.1639,-1.7529,0;5.6224,-2.7722,0;3.0116,-4.2622,0;
Duplicates	CHEMBL5198131_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198131_p0_t0.sdf