CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193129_p7 (2535594)

Formula C₁₆H₂₀ClN₂O

MW 291.8

InChIKey OSUFRGXKNGENED-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 3.12

logP 3.9778

PSA 37.56

MR 88.2437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.42966

PM7_Total_Energy_ev -3163.69058

PM7_Electronic_Energy_ev -23614.09961

PM7_Dipole_Debye 6.75993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.012

PM7_LUMO_Energy_ev -4.379

PM7_COSMO_Area_square_ang 305.53

PM7_COSMO_Volue_cubic_ang 350.23

PM7_Electron_Affinity_ev 4.379

PM7_Ionization_Energy_ev 12.012

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -8.1955

PM7_Electronigativity_ev 8.1955

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 8.799452410585616

OPENEYE_Name 5-chloro-7-[(4-methylpiperidin-1-ium-1-yl)methyl]quinolin-8-ol

SMILES c1cc2c(c(c(cc2Cl)C[NH+]3CCC(CC3)C)O)nc1

Canonical_SMILES C[C@@H]1CC[N@H+](CC1)Cc1cc(Cl)c2c(c1O)nccc2

InChI 1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3/p+1/fC16H20ClN2O/h19H/q+1

InChI_3D 1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3/p+1

AuxInfo 1/1/N:15,1,2,10,11,4,12,13,3,16,14,6,5,9,7,8,20,17,18,19/E:(4,5)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s10s11;s14;s6;d4s7;s12s13s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;-1.439,3.7224,0;-3.0687,3.1274,0;-1.0942,2.7782,0;-2.724,2.1832,0;-2.4245,3.8922,0;-3.2905,4.3922,0;-.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;-1.4404,4.2224,0;-.9467,3.8102,0;-3.5018,2.8774,0;-3.3898,3.5107,0;-.662,3.0295,0;-.771,2.3968,0;-2.7255,1.6832,0;-3.2165,2.0968,0;-2.2544,4.3624,0;-3.0405,4.8252,0;-3.5405,3.9592,0;-3.7235,4.6422,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-1.9065,1.5341,0;

Duplicates CHEMBL5193129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.sdf

Formula	C₁₆H₂₀ClN₂O
MW	291.8
InChIKey	OSUFRGXKNGENED-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	3.12
logP	3.9778
PSA	37.56
MR	88.2437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.42966
PM7_Total_Energy_ev	-3163.69058
PM7_Electronic_Energy_ev	-23614.09961
PM7_Dipole_Debye	6.75993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.012
PM7_LUMO_Energy_ev	-4.379
PM7_COSMO_Area_square_ang	305.53
PM7_COSMO_Volue_cubic_ang	350.23
PM7_Electron_Affinity_ev	4.379
PM7_Ionization_Energy_ev	12.012
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-8.1955
PM7_Electronigativity_ev	8.1955
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	8.799452410585616
OPENEYE_Name	5-chloro-7-[(4-methylpiperidin-1-ium-1-yl)methyl]quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)C[NH+]3CCC(CC3)C)O)nc1
Canonical_SMILES	C[C@@H]1CC[N@H+](CC1)Cc1cc(Cl)c2c(c1O)nccc2
InChI	1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3/p+1/fC16H20ClN2O/h19H/q+1
InChI_3D	1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3/p+1
AuxInfo	1/1/N:15,1,2,10,11,4,12,13,3,16,14,6,5,9,7,8,20,17,18,19/E:(4,5)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s10s11;s14;s6;d4s7;s12s13s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;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;-1.439,3.7224,0;-3.0687,3.1274,0;-1.0942,2.7782,0;-2.724,2.1832,0;-2.4245,3.8922,0;-3.2905,4.3922,0;-.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;-1.4404,4.2224,0;-.9467,3.8102,0;-3.5018,2.8774,0;-3.3898,3.5107,0;-.662,3.0295,0;-.771,2.3968,0;-2.7255,1.6832,0;-3.2165,2.0968,0;-2.2544,4.3624,0;-3.0405,4.8252,0;-3.5405,3.9592,0;-3.7235,4.6422,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-1.9065,1.5341,0;
Duplicates	CHEMBL5193129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p7.sdf