CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197114_p7 (2539968)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey HRVJOYKYWBNCNN-KUNGAOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.8964

PSA 17.38

MR 94.4847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.82096

PM7_Total_Energy_ev -3037.87189

PM7_Electronic_Energy_ev -25484.37233

PM7_Dipole_Debye 5.12767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.657

PM7_LUMO_Energy_ev -4.946

PM7_COSMO_Area_square_ang 308.59

PM7_COSMO_Volue_cubic_ang 363.49

PM7_Electron_Affinity_ev 4.946

PM7_Ionization_Energy_ev 11.657

PM7_Energy_Gap_ev 6.711

PM7_Global_Hardness_ev 3.3555

PM7_Global_Softness_ev 0.29801817910892564

PM7_Chemical_Potential_ev -8.3015

PM7_Electronigativity_ev 8.3015

PM7_Back_Donation_Energy_ev -0.838875

PM7_Electrophilicity_ev 10.2689468410073

OPENEYE_Name 7-methyl-9-(1-piperidyl)-1,2,3,4-tetrahydroacridin-10-ium

SMILES c1cc2c(cc1C)c(c3c([nH+]2)CCCC3)N4CCCCC4

Canonical_SMILES Cc1ccc2c(c1)c(N1CCCCC1)c1c([nH+]2)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/p+1/fC19H25N2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.6033,-2.0046,0;

Duplicates CHEMBL5197114_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	HRVJOYKYWBNCNN-KUNGAOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.8964
PSA	17.38
MR	94.4847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.82096
PM7_Total_Energy_ev	-3037.87189
PM7_Electronic_Energy_ev	-25484.37233
PM7_Dipole_Debye	5.12767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.657
PM7_LUMO_Energy_ev	-4.946
PM7_COSMO_Area_square_ang	308.59
PM7_COSMO_Volue_cubic_ang	363.49
PM7_Electron_Affinity_ev	4.946
PM7_Ionization_Energy_ev	11.657
PM7_Energy_Gap_ev	6.711
PM7_Global_Hardness_ev	3.3555
PM7_Global_Softness_ev	0.29801817910892564
PM7_Chemical_Potential_ev	-8.3015
PM7_Electronigativity_ev	8.3015
PM7_Back_Donation_Energy_ev	-0.838875
PM7_Electrophilicity_ev	10.2689468410073
OPENEYE_Name	7-methyl-9-(1-piperidyl)-1,2,3,4-tetrahydroacridin-10-ium
SMILES	c1cc2c(cc1C)c(c3c([nH+]2)CCCC3)N4CCCCC4
Canonical_SMILES	Cc1ccc2c(c1)c(N1CCCCC1)c1c([nH+]2)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/p+1/fC19H25N2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.6033,-2.0046,0;
Duplicates	CHEMBL5197114_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197114_p7.sdf