CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195275_s0_p0 (2537971)

Formula C₂₀H₂₇ClN₄O

MW 374.91

InChIKey ZEENIMCUHCXZTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.1394

PSA 42.84

MR 118.017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.42375

PM7_Total_Energy_ev -4126.80605

PM7_Electronic_Energy_ev -36667.23565

PM7_Dipole_Debye 3.11005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 379.13

PM7_COSMO_Volue_cubic_ang 452.26

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.071336494790275

OPENEYE_Name 5-chloro-7-[(~{S})-(4-ethylpiperazin-1-yl)-pyrrolidin-1-yl-methyl]quinolin-8-ol

SMILES c1cc2c(c(c(cc2Cl)C(N3CCCC3)N4CCN(CC4)CC)O)nc1

Canonical_SMILES CCN1CCN(CC1)[C@@H](c1cc(Cl)c2c(c1O)nccc2)N1CCCC1

InChI 1/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3

InChI_3D 1S/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:18,19,10,11,1,2,4,12,13,14,15,16,17,3,5,6,9,7,8,20,26,21,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;;;s14;s15;;s18;s6;d4s7;s14s15s19;s12s13s20;s16s17s20;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5921,-.726,0;-2.724,-1.2255,0;-3.383,.2519,0;-1.9791,-.556,0;-3.917,4.2548,0;-4.7799,2.7499,0;-3.045,3.7548,0;-3.908,2.2499,0;-6.5151,4.7447,0;-5.6476,4.2473,0;-1.5181,1.8794,0;2.6125,1.5125,0;-4.7801,3.7499,0;-2.3886,.3613,0;-3.0363,2.7499,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7952,-1.1829,0;-4.0676,-.5713,0;-2.3525,-1.5601,0;-3.0177,-1.6302,0;-3.8803,.3037,0;-3.3845,.7519,0;-1.5462,-.3059,0;-1.6853,-.9606,0;-4.2402,4.6363,0;-3.5971,4.6391,0;-4.95,2.2797,0;-5.2724,2.8361,0;-2.8763,4.2255,0;-2.5521,3.6714,0;-3.5869,1.8666,0;-4.229,1.8665,0;-6.7638,4.311,0;-6.2664,5.1785,0;-6.9489,4.9934,0;-5.3989,4.681,0;-5.8963,3.8135,0;-1.2694,2.3132,0;.4377,2.7685,0;

Duplicates CHEMBL5195275_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.sdf

Formula	C₂₀H₂₇ClN₄O
MW	374.91
InChIKey	ZEENIMCUHCXZTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.1394
PSA	42.84
MR	118.017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.42375
PM7_Total_Energy_ev	-4126.80605
PM7_Electronic_Energy_ev	-36667.23565
PM7_Dipole_Debye	3.11005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	379.13
PM7_COSMO_Volue_cubic_ang	452.26
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.071336494790275
OPENEYE_Name	5-chloro-7-[(~{S})-(4-ethylpiperazin-1-yl)-pyrrolidin-1-yl-methyl]quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)C(N3CCCC3)N4CCN(CC4)CC)O)nc1
Canonical_SMILES	CCN1CCN(CC1)[C@@H](c1cc(Cl)c2c(c1O)nccc2)N1CCCC1
InChI	1/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3
InChI_3D	1S/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:18,19,10,11,1,2,4,12,13,14,15,16,17,3,5,6,9,7,8,20,26,21,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;;;s14;s15;;s18;s6;d4s7;s14s15s19;s12s13s20;s16s17s20;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5921,-.726,0;-2.724,-1.2255,0;-3.383,.2519,0;-1.9791,-.556,0;-3.917,4.2548,0;-4.7799,2.7499,0;-3.045,3.7548,0;-3.908,2.2499,0;-6.5151,4.7447,0;-5.6476,4.2473,0;-1.5181,1.8794,0;2.6125,1.5125,0;-4.7801,3.7499,0;-2.3886,.3613,0;-3.0363,2.7499,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7952,-1.1829,0;-4.0676,-.5713,0;-2.3525,-1.5601,0;-3.0177,-1.6302,0;-3.8803,.3037,0;-3.3845,.7519,0;-1.5462,-.3059,0;-1.6853,-.9606,0;-4.2402,4.6363,0;-3.5971,4.6391,0;-4.95,2.2797,0;-5.2724,2.8361,0;-2.8763,4.2255,0;-2.5521,3.6714,0;-3.5869,1.8666,0;-4.229,1.8665,0;-6.7638,4.311,0;-6.2664,5.1785,0;-6.9489,4.9934,0;-5.3989,4.681,0;-5.8963,3.8135,0;-1.2694,2.3132,0;.4377,2.7685,0;
Duplicates	CHEMBL5195275_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p0.sdf