CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112436_s0_p7 (13637)

Formula C₁₉H₃₄N

MW 276.48

InChIKey JHTXNHWUEBPBJM-SPZTTZCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.53

logP 4.8654

PSA 4.44

MR 92.2447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.14633

PM7_Total_Energy_ev -2974.59737

PM7_Electronic_Energy_ev -27553.11652

PM7_Dipole_Debye 6.34692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.194

PM7_LUMO_Energy_ev -3.269

PM7_COSMO_Area_square_ang 307.33

PM7_COSMO_Volue_cubic_ang 386.42

PM7_Electron_Affinity_ev 3.269

PM7_Ionization_Energy_ev 13.194

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -8.2315

PM7_Electronigativity_ev 8.2315

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 6.826961435768262

OPENEYE_Name (1~{S},2~{S})-1-(1-adamantylmethyl)-2-~{tert}-butyl-pyrrolidin-1-ium

SMILES C1CC([NH+](C1)CC23CC4CC(C2)CC(C4)C3)C(C)(C)C

Canonical_SMILES CC([C@@H]1CCC[N@H+]1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C

InChI 1/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/p+1/fC19H34N/h20H/q+1

InChI_3D 1S/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/p+1/t14-,15+,16-,17-,19-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,9,3,4,5,6,7,8,18,10,11,12,13,19,14,20/E:(1,2,3)(7,8,9)(10,11,12)(14,15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s2;s6s7s8;;;;s14;s13s15s16s17;s9s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;1.0015,0,0;-1.626,6.4802,0;-3.1825,5.1315,0;-2.5323,4.8408,0;-1.411,4.7188,0;-.8834,4.4811,0;-2.338,3.1932,0;-.3065,.9518,0;-2.1904,5.5318,0;-1.6163,5.2419,0;-3.0787,3.9819,0;1.3133,.9518,0;-1.3437,3.5823,0;1.3244,2.9673,0;3.0554,1.9655,0;2.6908,3.3319,0;-.673,2.8406,0;2.1899,2.4664,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.945,6.8652,0;-1.1563,6.6516,0;-3.6737,5.0381,0;-3.3234,5.6112,0;-3.018,4.9597,0;-2.5754,5.339,0;-1.1634,5.1532,0;-.9241,4.605,0;-.5636,4.8655,0;-.4661,4.2056,0;-2.0983,2.7544,0;-2.7429,2.8999,0;-.7634,.7487,0;-.5571,1.3845,0;-2.5159,5.9114,0;-1.1533,5.4307,0;-3.5348,3.7771,0;1.7697,.7476,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;3.3059,2.3982,0;2.8049,1.5327,0;3.4882,1.715,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL112436_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.sdf

Formula	C₁₉H₃₄N
MW	276.48
InChIKey	JHTXNHWUEBPBJM-SPZTTZCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.53
logP	4.8654
PSA	4.44
MR	92.2447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.14633
PM7_Total_Energy_ev	-2974.59737
PM7_Electronic_Energy_ev	-27553.11652
PM7_Dipole_Debye	6.34692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.194
PM7_LUMO_Energy_ev	-3.269
PM7_COSMO_Area_square_ang	307.33
PM7_COSMO_Volue_cubic_ang	386.42
PM7_Electron_Affinity_ev	3.269
PM7_Ionization_Energy_ev	13.194
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-8.2315
PM7_Electronigativity_ev	8.2315
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	6.826961435768262
OPENEYE_Name	(1~{S},2~{S})-1-(1-adamantylmethyl)-2-~{tert}-butyl-pyrrolidin-1-ium
SMILES	C1CC([NH+](C1)CC23CC4CC(C2)CC(C4)C3)C(C)(C)C
Canonical_SMILES	CC([C@@H]1CCC[N@H+]1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C
InChI	1/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/p+1/fC19H34N/h20H/q+1
InChI_3D	1S/C19H33N/c1-18(2,3)17-5-4-6-20(17)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-17H,4-13H2,1-3H3/p+1/t14-,15+,16-,17-,19-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,9,3,4,5,6,7,8,18,10,11,12,13,19,14,20/E:(1,2,3)(7,8,9)(10,11,12)(14,15,16)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s2;s6s7s8;;;;s14;s13s15s16s17;s9s13s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;1.0015,0,0;-1.626,6.4802,0;-3.1825,5.1315,0;-2.5323,4.8408,0;-1.411,4.7188,0;-.8834,4.4811,0;-2.338,3.1932,0;-.3065,.9518,0;-2.1904,5.5318,0;-1.6163,5.2419,0;-3.0787,3.9819,0;1.3133,.9518,0;-1.3437,3.5823,0;1.3244,2.9673,0;3.0554,1.9655,0;2.6908,3.3319,0;-.673,2.8406,0;2.1899,2.4664,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.945,6.8652,0;-1.1563,6.6516,0;-3.6737,5.0381,0;-3.3234,5.6112,0;-3.018,4.9597,0;-2.5754,5.339,0;-1.1634,5.1532,0;-.9241,4.605,0;-.5636,4.8655,0;-.4661,4.2056,0;-2.0983,2.7544,0;-2.7429,2.8999,0;-.7634,.7487,0;-.5571,1.3845,0;-2.5159,5.9114,0;-1.1533,5.4307,0;-3.5348,3.7771,0;1.7697,.7476,0;1.074,2.5346,0;1.5749,3.4001,0;.8917,3.2178,0;3.3059,2.3982,0;2.8049,1.5327,0;3.4882,1.715,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL112436_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112436_s0_p7.sdf