CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109517_p7 (10227)

Formula C₂₀H₂₆N

MW 280.43

InChIKey NWCPOGFPLUASJD-WYEDCNIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.114

PSA 4.44

MR 92.1027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.12243

PM7_Total_Energy_ev -2986.91941

PM7_Electronic_Energy_ev -24911.75277

PM7_Dipole_Debye 15.45839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.887

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 378.13

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 10.887

PM7_Energy_Gap_ev 7.024

PM7_Global_Hardness_ev 3.512

PM7_Global_Softness_ev 0.2847380410022779

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -0.878

PM7_Electrophilicity_ev 7.7435400056947605

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

SMILES c1ccc2cc(ccc2c1)C3C4CCC(C4)C3C[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC20H26N/h21H/q+1

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/p+1/t16-,18+,19-,20-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;5.3982,4.8809,0;6.6815,5.4753,0;5.9926,3.5977,0;6.337,4.5365,0;-.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;5.226,4.4115,0;5.5704,5.3503,0;4.9288,5.0531,0;6.2121,5.6475,0;7.1509,5.3031,0;6.8537,5.9447,0;6.462,3.4255,0;5.5232,3.7699,0;6.8065,4.3643,0;

Duplicates CHEMBL109517_p7;CHEMBL326466_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.sdf

Formula	C₂₀H₂₆N
MW	280.43
InChIKey	NWCPOGFPLUASJD-WYEDCNIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.114
PSA	4.44
MR	92.1027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.12243
PM7_Total_Energy_ev	-2986.91941
PM7_Electronic_Energy_ev	-24911.75277
PM7_Dipole_Debye	15.45839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.887
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	378.13
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	10.887
PM7_Energy_Gap_ev	7.024
PM7_Global_Hardness_ev	3.512
PM7_Global_Softness_ev	0.2847380410022779
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-0.878
PM7_Electrophilicity_ev	7.7435400056947605
OPENEYE_Name	dimethyl-[[(1~{R},2~{R},3~{R},4~{S})-3-(2-naphthyl)norbornan-2-yl]methyl]ammonium
SMILES	c1ccc2cc(ccc2c1)C3C4CCC(C4)C3C[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC20H26N/h21H/q+1
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/p+1/t16-,18+,19-,20-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;5.3982,4.8809,0;6.6815,5.4753,0;5.9926,3.5977,0;6.337,4.5365,0;-.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;5.226,4.4115,0;5.5704,5.3503,0;4.9288,5.0531,0;6.2121,5.6475,0;7.1509,5.3031,0;6.8537,5.9447,0;6.462,3.4255,0;5.5232,3.7699,0;6.8065,4.3643,0;
Duplicates	CHEMBL109517_p7;CHEMBL326466_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109517_p7.sdf