CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195795_p7 (2538526)

Formula C₁₆H₂₀ClN₂O

MW 291.8

InChIKey PKUYAMJDZNVBBJ-OYHODOGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.1219

PSA 37.56

MR 88.2437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.78418

PM7_Total_Energy_ev -3163.44307

PM7_Electronic_Energy_ev -23774.05363

PM7_Dipole_Debye 6.94543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -4.374

PM7_COSMO_Area_square_ang 301.68

PM7_COSMO_Volue_cubic_ang 349.27

PM7_Electron_Affinity_ev 4.374

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -8.192

PM7_Electronigativity_ev 8.192

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 8.788484023048717

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

SMILES c1cc2c(c(c(cc2Cl)C[NH+]3CCCCCC3)O)nc1

Canonical_SMILES Oc1c(C[NH+]2CCCCCC2)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/p+1/fC16H20ClN2O/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.7354,4.6047,0;-3.6687,4.2297,0;-1.8612,4.1063,0;-3.9628,3.2704,0;-1.7068,3.1112,0;-3.3902,2.4469,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-3.0201,5.0158,0;-2.3977,4.9734,0;-4.1675,4.2652,0;-3.7462,4.7237,0;-1.7162,4.5848,0;-1.3624,4.0713,0;-4.3004,2.9016,0;-4.3969,3.5185,0;-1.242,3.2955,0;-1.4241,2.6988,0;-3.3124,1.953,0;-3.8541,2.2606,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5311,1.8985,0;

Duplicates CHEMBL5195795_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.sdf

Formula	C₁₆H₂₀ClN₂O
MW	291.8
InChIKey	PKUYAMJDZNVBBJ-OYHODOGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.1219
PSA	37.56
MR	88.2437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.78418
PM7_Total_Energy_ev	-3163.44307
PM7_Electronic_Energy_ev	-23774.05363
PM7_Dipole_Debye	6.94543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-4.374
PM7_COSMO_Area_square_ang	301.68
PM7_COSMO_Volue_cubic_ang	349.27
PM7_Electron_Affinity_ev	4.374
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-8.192
PM7_Electronigativity_ev	8.192
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	8.788484023048717
OPENEYE_Name	7-(azepan-1-ium-1-ylmethyl)-5-chloro-quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)C[NH+]3CCCCCC3)O)nc1
Canonical_SMILES	Oc1c(C[NH+]2CCCCCC2)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/p+1/fC16H20ClN2O/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.7354,4.6047,0;-3.6687,4.2297,0;-1.8612,4.1063,0;-3.9628,3.2704,0;-1.7068,3.1112,0;-3.3902,2.4469,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-3.0201,5.0158,0;-2.3977,4.9734,0;-4.1675,4.2652,0;-3.7462,4.7237,0;-1.7162,4.5848,0;-1.3624,4.0713,0;-4.3004,2.9016,0;-4.3969,3.5185,0;-1.242,3.2955,0;-1.4241,2.6988,0;-3.3124,1.953,0;-3.8541,2.2606,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5311,1.8985,0;
Duplicates	CHEMBL5195795_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195795_p7.sdf