CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190530_p7 (2532769)

Formula C₁₆H₂₁N₂O

MW 257.35

InChIKey QAKQWGSCAYEALR-TZBOPSMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.3183

PSA 46.4

MR 80.3102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.2922

PM7_Total_Energy_ev -2910.6077

PM7_Electronic_Energy_ev -21719.77721

PM7_Dipole_Debye 3.00408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -4.966

PM7_COSMO_Area_square_ang 291.36

PM7_COSMO_Volue_cubic_ang 322.69

PM7_Electron_Affinity_ev 4.966

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -8.6245

PM7_Electronigativity_ev 8.6245

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 10.165641690583573

OPENEYE_Name 2-[(7-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]ethanol

SMILES c1cc2c(cc1C)c(c3c([nH+]2)CCCC3)NCCO

Canonical_SMILES OCCNc1c2CCCCc2[nH+]c2c1cc(C)cc2

InChI 1/C16H20N2O/c1-11-6-7-15-13(10-11)16(17-8-9-19)12-4-2-3-5-14(12)18-15/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)/p+1/fC16H21N2O/h17-18H/q+1

InChI_3D 1S/C16H20N2O/c1-11-6-7-15-13(10-11)16(17-8-9-19)12-4-2-3-5-14(12)18-15/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)/p+1

AuxInfo 1/1/N:14,12,13,10,11,1,2,15,16,3,6,5,4,9,7,8,18,17,19/F:m/rA:40nCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;s6;;s15;s7d9;s8s15;s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s17;/rC:0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8675,.4975,0;1.7292,2.7544,0;.8618,3.2521,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.0056,3.7497,0;-.4326,-1.2564,0;.8677,-2.0033,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;1.978,3.1881,0;1.4803,2.3207,0;.613,2.8184,0;1.1106,3.6857,0;3.0289,2.5079,0;-.4379,3.4986,0;2.6033,-2.0046,0;

Duplicates CHEMBL5190530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.sdf

Formula	C₁₆H₂₁N₂O
MW	257.35
InChIKey	QAKQWGSCAYEALR-TZBOPSMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.3183
PSA	46.4
MR	80.3102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.2922
PM7_Total_Energy_ev	-2910.6077
PM7_Electronic_Energy_ev	-21719.77721
PM7_Dipole_Debye	3.00408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-4.966
PM7_COSMO_Area_square_ang	291.36
PM7_COSMO_Volue_cubic_ang	322.69
PM7_Electron_Affinity_ev	4.966
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-8.6245
PM7_Electronigativity_ev	8.6245
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	10.165641690583573
OPENEYE_Name	2-[(7-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]ethanol
SMILES	c1cc2c(cc1C)c(c3c([nH+]2)CCCC3)NCCO
Canonical_SMILES	OCCNc1c2CCCCc2[nH+]c2c1cc(C)cc2
InChI	1/C16H20N2O/c1-11-6-7-15-13(10-11)16(17-8-9-19)12-4-2-3-5-14(12)18-15/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)/p+1/fC16H21N2O/h17-18H/q+1
InChI_3D	1S/C16H20N2O/c1-11-6-7-15-13(10-11)16(17-8-9-19)12-4-2-3-5-14(12)18-15/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)/p+1
AuxInfo	1/1/N:14,12,13,10,11,1,2,15,16,3,6,5,4,9,7,8,18,17,19/F:m/rA:40nCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;s6;;s15;s7d9;s8s15;s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s17;/rC:0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8675,.4975,0;1.7292,2.7544,0;.8618,3.2521,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.0056,3.7497,0;-.4326,-1.2564,0;.8677,-2.0033,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;1.978,3.1881,0;1.4803,2.3207,0;.613,2.8184,0;1.1106,3.6857,0;3.0289,2.5079,0;-.4379,3.4986,0;2.6033,-2.0046,0;
Duplicates	CHEMBL5190530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190530_p7.sdf