CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109517_p0 (10226)

Formula C₂₀H₂₅N

MW 279.42

InChIKey NWCPOGFPLUASJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.5311

PSA 3.24

MR 90.845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.91341

PM7_Total_Energy_ev -2979.54521

PM7_Electronic_Energy_ev -24492.68234

PM7_Dipole_Debye 1.26941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 319.01

PM7_COSMO_Volue_cubic_ang 374.52

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.6788544738500315

OPENEYE_Name ~{N},~{N}-dimethyl-1-[(1~{R},2~{R},3~{R},4~{S})-3-(2-naphthyl)norbornan-2-yl]methanamine

SMILES c1ccc2cc(ccc2c1)C3C4CCC(C4)C3CN(C)C

Canonical_SMILES CN(C[C@@H]1[C@@H]2CC[C@H]([C@H]1c1ccc3c(c1)cccc3)C2)C

InChI 1/C20H25N/c1-21(2)13-19-16-8-10-18(12-16)20(19)17-9-7-14-5-3-4-6-15(14)11-17/h3-7,9,11,16,18-20H,8,10,12-13H2,1-2H3

InChI_3D 1S/C20H25N/c1-21(2)13-19-16-8-10-18(12-16)20(19)17-9-7-14-5-3-4-6-15(14)11-17/h3-7,9,11,16,18-20H,8,10,12-13H2,1-2H3/t16-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,12,6,11,7,13,20,8,9,16,10,15,17,14,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;;s10;s11s13s14;s12s13;s14s16;;;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.3275,.7451,0;6.9869,1.5207,0;6.3099,1.4148,0;4.9888,1.8833,0;5.3431,.9208,0;6.6507,2.4815,0;5.6482,2.6589,0;5.9545,6.0083,0;7.5806,5.4118,0;6.2509,4.3018,0;6.5954,5.2406,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.7593,.4929,0;6.1549,.2759,0;7.4225,1.7661,0;7.3051,1.1349,0;6.8093,1.3905,0;6.415,.926,0;4.6686,2.2673,0;5.022,.5375,0;6.9745,2.8624,0;5.2163,2.9108,0;5.5707,5.6879,0;6.3384,6.3287,0;5.6341,6.3921,0;7.495,5.9044,0;8.0732,5.4973,0;7.6662,4.9191,0;5.7815,4.474,0;6.7204,4.1296,0;

Duplicates CHEMBL109517_p0;CHEMBL326466_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.sdf

Formula	C₂₀H₂₅N
MW	279.42
InChIKey	NWCPOGFPLUASJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.5311
PSA	3.24
MR	90.845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.91341
PM7_Total_Energy_ev	-2979.54521
PM7_Electronic_Energy_ev	-24492.68234
PM7_Dipole_Debye	1.26941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	319.01
PM7_COSMO_Volue_cubic_ang	374.52
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.6788544738500315
OPENEYE_Name	~{N},~{N}-dimethyl-1-[(1~{R},2~{R},3~{R},4~{S})-3-(2-naphthyl)norbornan-2-yl]methanamine
SMILES	c1ccc2cc(ccc2c1)C3C4CCC(C4)C3CN(C)C
Canonical_SMILES	CN(C[C@@H]1[C@@H]2CC[C@H]([C@H]1c1ccc3c(c1)cccc3)C2)C
InChI	1/C20H25N/c1-21(2)13-19-16-8-10-18(12-16)20(19)17-9-7-14-5-3-4-6-15(14)11-17/h3-7,9,11,16,18-20H,8,10,12-13H2,1-2H3
InChI_3D	1S/C20H25N/c1-21(2)13-19-16-8-10-18(12-16)20(19)17-9-7-14-5-3-4-6-15(14)11-17/h3-7,9,11,16,18-20H,8,10,12-13H2,1-2H3/t16-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,12,6,11,7,13,20,8,9,16,10,15,17,14,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;;s10;s11s13s14;s12s13;s14s16;;;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.3275,.7451,0;6.9869,1.5207,0;6.3099,1.4148,0;4.9888,1.8833,0;5.3431,.9208,0;6.6507,2.4815,0;5.6482,2.6589,0;5.9545,6.0083,0;7.5806,5.4118,0;6.2509,4.3018,0;6.5954,5.2406,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.7593,.4929,0;6.1549,.2759,0;7.4225,1.7661,0;7.3051,1.1349,0;6.8093,1.3905,0;6.415,.926,0;4.6686,2.2673,0;5.022,.5375,0;6.9745,2.8624,0;5.2163,2.9108,0;5.5707,5.6879,0;6.3384,6.3287,0;5.6341,6.3921,0;7.495,5.9044,0;8.0732,5.4973,0;7.6662,4.9191,0;5.7815,4.474,0;6.7204,4.1296,0;
Duplicates	CHEMBL109517_p0;CHEMBL326466_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p0.sdf