CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112220_p7 (13380)

Formula C₁₇H₃₀N

MW 248.43

InChIKey ARJSFIZQOAKTIG-UPMXOPCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 4.61

logP 4.2293

PSA 4.44

MR 82.9287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.7842

PM7_Total_Energy_ev -2674.71363

PM7_Electronic_Energy_ev -23288.94901

PM7_Dipole_Debye 7.74524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.222

PM7_LUMO_Energy_ev -3.312

PM7_COSMO_Area_square_ang 280.17

PM7_COSMO_Volue_cubic_ang 343.53

PM7_Electron_Affinity_ev 3.312

PM7_Ionization_Energy_ev 13.222

PM7_Energy_Gap_ev 9.91

PM7_Global_Hardness_ev 4.955

PM7_Global_Softness_ev 0.20181634712411706

PM7_Chemical_Potential_ev -8.267

PM7_Electronigativity_ev 8.267

PM7_Back_Donation_Energy_ev -1.23875

PM7_Electrophilicity_ev 6.896396468213926

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

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

Canonical_SMILES CC1(C)CCC[N@H+]1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/p+1/fC17H30N/h18H/q+1

InChI_3D 1S/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/p+1/t13-,14+,15-,17-

AuxInfo 1/1/N:15,16,1,2,9,3,4,5,6,7,8,17,10,11,12,14,13,18/E:(1,2)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8;s2;s14;s14;s13;s9s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;/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;-1.3437,3.5823,0;1.3133,.9518,0;2.1899,2.4664,0;2.2261,.5435,0;-.673,2.8406,0;.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;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL112220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.sdf

Formula	C₁₇H₃₀N
MW	248.43
InChIKey	ARJSFIZQOAKTIG-UPMXOPCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	4.61
logP	4.2293
PSA	4.44
MR	82.9287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.7842
PM7_Total_Energy_ev	-2674.71363
PM7_Electronic_Energy_ev	-23288.94901
PM7_Dipole_Debye	7.74524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.222
PM7_LUMO_Energy_ev	-3.312
PM7_COSMO_Area_square_ang	280.17
PM7_COSMO_Volue_cubic_ang	343.53
PM7_Electron_Affinity_ev	3.312
PM7_Ionization_Energy_ev	13.222
PM7_Energy_Gap_ev	9.91
PM7_Global_Hardness_ev	4.955
PM7_Global_Softness_ev	0.20181634712411706
PM7_Chemical_Potential_ev	-8.267
PM7_Electronigativity_ev	8.267
PM7_Back_Donation_Energy_ev	-1.23875
PM7_Electrophilicity_ev	6.896396468213926
OPENEYE_Name	(1~{S})-1-(1-adamantylmethyl)-2,2-dimethyl-pyrrolidin-1-ium
SMILES	C1CC([NH+](C1)CC23CC4CC(C2)CC(C4)C3)(C)C
Canonical_SMILES	CC1(C)CCC[N@H+]1C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/p+1/fC17H30N/h18H/q+1
InChI_3D	1S/C17H29N/c1-16(2)4-3-5-18(16)12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15H,3-12H2,1-2H3/p+1/t13-,14+,15-,17-
AuxInfo	1/1/N:15,16,1,2,9,3,4,5,6,7,8,17,10,11,12,14,13,18/E:(1,2)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s3s4s6;s3s5s7;s4s5s8;s6s7s8;s2;s14;s14;s13;s9s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;/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;-1.3437,3.5823,0;1.3133,.9518,0;2.1899,2.4664,0;2.2261,.5435,0;-.673,2.8406,0;.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;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL112220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112220_p7.sdf