CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186843_p0 (2528711)

Formula C₂₂H₂₄N₂O

MW 332.44

InChIKey YJHCPONPWOJWKR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.4826

PSA 32.34

MR 103.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.62992

PM7_Total_Energy_ev -3693.37305

PM7_Electronic_Energy_ev -31256.60387

PM7_Dipole_Debye 5.74339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 345.26

PM7_COSMO_Volue_cubic_ang 439.48

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.84232583985855

OPENEYE_Name ~{N}-[3-[benzyl(methyl)amino]propyl]naphthalene-2-carboxamide

SMILES c1ccc(cc1)CN(C)CCCNC(=O)c2ccc3ccccc3c2

Canonical_SMILES CN(Cc1ccccc1)CCCNC(=O)c1ccc2c(c1)cccc2

InChI 1/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)

AuxInfo 1/1/N:18,1,4,5,2,3,20,10,11,6,7,8,9,21,22,12,19,16,13,14,15,17,23,24,25/E:(3,4)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;s16;;s20;s20;s17s21;s18s19s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:11.2763,2.5048,0;;0,1.0057,0;10.4119,2.002,0;11.279,3.5048,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;9.5412,2.5044,0;10.4083,4.0072,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.535,3.5095,0;4.3394,1.5081,0;7.8024,5.5091,0;8.6688,4.0093,0;6.0709,3.5086,0;5.205,3.0084,0;6.9368,4.0088,0;4.3391,2.5081,0;7.8027,4.5091,0;5.2056,1.0084,0;11.7094,2.2549,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4127,1.502,0;11.7123,3.7543,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;9.109,2.253,0;10.4096,4.5072,0;2.5999,2.0124,0;7.3024,5.5089,0;8.3024,5.5092,0;7.8023,6.0091,0;8.419,3.5762,0;8.9187,4.4424,0;5.8208,3.9415,0;6.321,3.0757,0;5.4551,2.5754,0;4.9549,3.4413,0;6.6867,4.4418,0;7.1869,3.5759,0;3.906,2.758,0;

Duplicates CHEMBL5186843_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.sdf

Formula	C₂₂H₂₄N₂O
MW	332.44
InChIKey	YJHCPONPWOJWKR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.4826
PSA	32.34
MR	103.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.62992
PM7_Total_Energy_ev	-3693.37305
PM7_Electronic_Energy_ev	-31256.60387
PM7_Dipole_Debye	5.74339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	345.26
PM7_COSMO_Volue_cubic_ang	439.48
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.84232583985855
OPENEYE_Name	~{N}-[3-[benzyl(methyl)amino]propyl]naphthalene-2-carboxamide
SMILES	c1ccc(cc1)CN(C)CCCNC(=O)c2ccc3ccccc3c2
Canonical_SMILES	CN(Cc1ccccc1)CCCNC(=O)c1ccc2c(c1)cccc2
InChI	1/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H24N2O/c1-24(17-18-8-3-2-4-9-18)15-7-14-23-22(25)21-13-12-19-10-5-6-11-20(19)16-21/h2-6,8-13,16H,7,14-15,17H2,1H3,(H,23,25)
AuxInfo	1/1/N:18,1,4,5,2,3,20,10,11,6,7,8,9,21,22,12,19,16,13,14,15,17,23,24,25/E:(3,4)(8,9)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;s16;;s20;s20;s17s21;s18s19s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:11.2763,2.5048,0;;0,1.0057,0;10.4119,2.002,0;11.279,3.5048,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;9.5412,2.5044,0;10.4083,4.0072,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.535,3.5095,0;4.3394,1.5081,0;7.8024,5.5091,0;8.6688,4.0093,0;6.0709,3.5086,0;5.205,3.0084,0;6.9368,4.0088,0;4.3391,2.5081,0;7.8027,4.5091,0;5.2056,1.0084,0;11.7094,2.2549,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4127,1.502,0;11.7123,3.7543,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;9.109,2.253,0;10.4096,4.5072,0;2.5999,2.0124,0;7.3024,5.5089,0;8.3024,5.5092,0;7.8023,6.0091,0;8.419,3.5762,0;8.9187,4.4424,0;5.8208,3.9415,0;6.321,3.0757,0;5.4551,2.5754,0;4.9549,3.4413,0;6.6867,4.4418,0;7.1869,3.5759,0;3.906,2.758,0;
Duplicates	CHEMBL5186843_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186843_p0.sdf