CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197114_p0 (2539967)

Formula C₁₉H₂₄N₂

MW 280.41

InChIKey HRVJOYKYWBNCNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.4773

PSA 16.13

MR 93.59

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.23783

PM7_Total_Energy_ev -3030.26174

PM7_Electronic_Energy_ev -25087.0226

PM7_Dipole_Debye 3.71178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 310.5

PM7_COSMO_Volue_cubic_ang 360.06

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 2.5178822004986223

OPENEYE_Name 7-methyl-9-(1-piperidyl)-1,2,3,4-tetrahydroacridine

SMILES c1cc2c(cc1C)c(c3c(n2)CCCC3)N4CCCCC4

Canonical_SMILES Cc1ccc2c(c1)c(N1CCCCC1)c1c(n2)CCCC1

InChI 1/C19H24N2/c1-14-9-10-18-16(13-14)19(21-11-5-2-6-12-21)15-7-3-4-8-17(15)20-18/h9-10,13H,2-8,11-12H2,1H3

InChI_3D 1S/C19H24N2/c1-14-9-10-18-16(13-14)19(21-11-5-2-6-12-21)15-7-3-4-8-17(15)20-18/h9-10,13H,2-8,11-12H2,1H3

AuxInfo 1/0/N:19,14,12,13,15,16,10,11,1,2,17,18,3,6,5,4,9,7,8,20,21/E:(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;s14;s14;s15;s16;s6;s7d9;s8s17s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/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;2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;-.8675,.4975,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.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;2.2691,4.6496,0;2.9111,4.6513,0;3.6288,4.2425,0;3.9527,3.6869,0;1.2327,3.6796,0;1.5536,4.237,0;3.9547,2.8558,0;3.6368,2.298,0;1.5561,2.2924,0;1.2352,2.8486,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;

Duplicates CHEMBL5197114_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.sdf

Formula	C₁₉H₂₄N₂
MW	280.41
InChIKey	HRVJOYKYWBNCNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.4773
PSA	16.13
MR	93.59
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.23783
PM7_Total_Energy_ev	-3030.26174
PM7_Electronic_Energy_ev	-25087.0226
PM7_Dipole_Debye	3.71178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	310.5
PM7_COSMO_Volue_cubic_ang	360.06
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	2.5178822004986223
OPENEYE_Name	7-methyl-9-(1-piperidyl)-1,2,3,4-tetrahydroacridine
SMILES	c1cc2c(cc1C)c(c3c(n2)CCCC3)N4CCCCC4
Canonical_SMILES	Cc1ccc2c(c1)c(N1CCCCC1)c1c(n2)CCCC1
InChI	1/C19H24N2/c1-14-9-10-18-16(13-14)19(21-11-5-2-6-12-21)15-7-3-4-8-17(15)20-18/h9-10,13H,2-8,11-12H2,1H3
InChI_3D	1S/C19H24N2/c1-14-9-10-18-16(13-14)19(21-11-5-2-6-12-21)15-7-3-4-8-17(15)20-18/h9-10,13H,2-8,11-12H2,1H3
AuxInfo	1/0/N:19,14,12,13,15,16,10,11,1,2,17,18,3,6,5,4,9,7,8,20,21/E:(5,6)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;s14;s14;s15;s16;s6;s7d9;s8s17s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/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;2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;-.8675,.4975,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.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;2.2691,4.6496,0;2.9111,4.6513,0;3.6288,4.2425,0;3.9527,3.6869,0;1.2327,3.6796,0;1.5536,4.237,0;3.9547,2.8558,0;3.6368,2.298,0;1.5561,2.2924,0;1.2352,2.8486,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;
Duplicates	CHEMBL5197114_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p0.sdf