CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195795_p0 (2538525)

Formula C₁₆H₁₉ClN₂O

MW 290.79

InChIKey PKUYAMJDZNVBBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.9077

PSA 36.36

MR 87.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.29685

PM7_Total_Energy_ev -3155.69756

PM7_Electronic_Energy_ev -23139.35462

PM7_Dipole_Debye 0.64151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 304.75

PM7_COSMO_Volue_cubic_ang 347.72

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.285108745326132

OPENEYE_Name 7-(azepan-1-ylmethyl)-5-chloro-quinolin-8-ol

SMILES c1cc2c(c(c(cc2Cl)CN3CCCCCC3)O)nc1

Canonical_SMILES Oc1c(CN2CCCCCC2)cc(c2c1nccc2)Cl

InChI 1/C16H19ClN2O/c17-14-10-12(11-19-8-3-1-2-4-9-19)16(20)15-13(14)6-5-7-18-15/h5-7,10,20H,1-4,8-9,11H2

InChI_3D 1S/C16H19ClN2O/c17-14-10-12(11-19-8-3-1-2-4-9-19)16(20)15-13(14)6-5-7-18-15/h5-7,10,20H,1-4,8-9,11H2

AuxInfo 1/0/N:10,11,12,13,1,2,4,14,15,3,16,6,5,9,7,8,20,17,18,19/E:(1,2)(3,4)(8,9)/rA:39nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;s12;s13;s6;d4s7;s14s15s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-3.3967,3.5284,0;-3.8931,2.6536,0;-2.4024,3.6833,0;-3.5253,1.72,0;-1.6616,3.0011,0;-2.5644,1.4327,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.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;-3.8755,3.6726,0;-3.3622,4.0272,0;-4.3052,2.3706,0;-4.2614,2.9917,0;-2.5871,4.1479,0;-1.9904,3.9666,0;-3.5596,1.2212,0;-4.0195,1.6437,0;-1.4128,3.4348,0;-1.1835,2.8547,0;-2.1958,1.0948,0;-2.8112,.9979,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;

Duplicates CHEMBL5195795_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.sdf

Formula	C₁₆H₁₉ClN₂O
MW	290.79
InChIKey	PKUYAMJDZNVBBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.9077
PSA	36.36
MR	87.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.29685
PM7_Total_Energy_ev	-3155.69756
PM7_Electronic_Energy_ev	-23139.35462
PM7_Dipole_Debye	0.64151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	304.75
PM7_COSMO_Volue_cubic_ang	347.72
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.285108745326132
OPENEYE_Name	7-(azepan-1-ylmethyl)-5-chloro-quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)CN3CCCCCC3)O)nc1
Canonical_SMILES	Oc1c(CN2CCCCCC2)cc(c2c1nccc2)Cl
InChI	1/C16H19ClN2O/c17-14-10-12(11-19-8-3-1-2-4-9-19)16(20)15-13(14)6-5-7-18-15/h5-7,10,20H,1-4,8-9,11H2
InChI_3D	1S/C16H19ClN2O/c17-14-10-12(11-19-8-3-1-2-4-9-19)16(20)15-13(14)6-5-7-18-15/h5-7,10,20H,1-4,8-9,11H2
AuxInfo	1/0/N:10,11,12,13,1,2,4,14,15,3,16,6,5,9,7,8,20,17,18,19/E:(1,2)(3,4)(8,9)/rA:39nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;s12;s13;s6;d4s7;s14s15s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/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;-3.3967,3.5284,0;-3.8931,2.6536,0;-2.4024,3.6833,0;-3.5253,1.72,0;-1.6616,3.0011,0;-2.5644,1.4327,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.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;-3.8755,3.6726,0;-3.3622,4.0272,0;-4.3052,2.3706,0;-4.2614,2.9917,0;-2.5871,4.1479,0;-1.9904,3.9666,0;-3.5596,1.2212,0;-4.0195,1.6437,0;-1.4128,3.4348,0;-1.1835,2.8547,0;-2.1958,1.0948,0;-2.8112,.9979,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;
Duplicates	CHEMBL5195795_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p0.sdf