CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108087_m2_s0 (8650)

Formula C₂₁H₂₆N

MW 292.44

InChIKey BYRDVUOMLBWELU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.2359

PSA 0

MR 92.8154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.21407

PM7_Total_Energy_ev -3109.79473

PM7_Electronic_Energy_ev -27348.41889

PM7_Dipole_Debye 14.40651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.702

PM7_LUMO_Energy_ev -3.9

PM7_COSMO_Area_square_ang 321.01

PM7_COSMO_Volue_cubic_ang 395.19

PM7_Electron_Affinity_ev 3.9

PM7_Ionization_Energy_ev 11.702

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -7.801

PM7_Electronigativity_ev 7.801

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 7.800000128172264

OPENEYE_Name trimethyl-[[(15~{R},16~{R})-16-methyl-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C)C[N+](C)(C)C

Canonical_SMILES C[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C[N+](C)(C)C)c1c2cccc1

InChI 1/C21H26N/c1-14-19(13-22(2,3)4)21-17-11-7-5-9-15(17)20(14)16-10-6-8-12-18(16)21/h5-12,14,19-21H,13H2,1-4H3/q+1

InChI_3D 1S/C21H26N/c1-14-19(13-22(2,3)4)21-17-11-7-5-9-15(17)20(14)16-10-6-8-12-18(16)21/h5-12,14,19-21H,13H2,1-4H3/q+1/t14-,19+,20-,21+/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,21,15,9,10,11,12,16,13,14,22/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:22+1/rA:48cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s13;s14s15;s15;;;;s16;s18s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;5.1849,-1.5933,0;3.1669,3.2225,0;4.5295,3.601,0;3.5453,1.8599,0;4.908,2.2384,0;4.0374,2.7304,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;5.63,-1.3655,0;5.4127,-2.0384,0;4.7398,-1.821,0;3.4129,3.6578,0;2.9208,2.7872,0;2.7316,3.4685,0;4.0942,3.847,0;4.9648,3.3549,0;4.7755,4.0363,0;3.9806,1.6138,0;3.1101,2.1059,0;3.2993,1.4246,0;5.154,2.6736,0;5.3432,1.9923,0;

Duplicates CHEMBL108087_m2_s0;CHEMBL1179981_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.sdf

Formula	C₂₁H₂₆N
MW	292.44
InChIKey	BYRDVUOMLBWELU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.2359
PSA	0
MR	92.8154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.21407
PM7_Total_Energy_ev	-3109.79473
PM7_Electronic_Energy_ev	-27348.41889
PM7_Dipole_Debye	14.40651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.702
PM7_LUMO_Energy_ev	-3.9
PM7_COSMO_Area_square_ang	321.01
PM7_COSMO_Volue_cubic_ang	395.19
PM7_Electron_Affinity_ev	3.9
PM7_Ionization_Energy_ev	11.702
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-7.801
PM7_Electronigativity_ev	7.801
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	7.800000128172264
OPENEYE_Name	trimethyl-[[(15~{R},16~{R})-16-methyl-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C)C[N+](C)(C)C
Canonical_SMILES	C[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C[N+](C)(C)C)c1c2cccc1
InChI	1/C21H26N/c1-14-19(13-22(2,3)4)21-17-11-7-5-9-15(17)20(14)16-10-6-8-12-18(16)21/h5-12,14,19-21H,13H2,1-4H3/q+1
InChI_3D	1S/C21H26N/c1-14-19(13-22(2,3)4)21-17-11-7-5-9-15(17)20(14)16-10-6-8-12-18(16)21/h5-12,14,19-21H,13H2,1-4H3/q+1/t14-,19+,20-,21+/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,5,6,7,8,21,15,9,10,11,12,16,13,14,22/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:22+1/rA:48cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s13;s14s15;s15;;;;s16;s18s19s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;5.1849,-1.5933,0;3.1669,3.2225,0;4.5295,3.601,0;3.5453,1.8599,0;4.908,2.2384,0;4.0374,2.7304,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;5.63,-1.3655,0;5.4127,-2.0384,0;4.7398,-1.821,0;3.4129,3.6578,0;2.9208,2.7872,0;2.7316,3.4685,0;4.0942,3.847,0;4.9648,3.3549,0;4.7755,4.0363,0;3.9806,1.6138,0;3.1101,2.1059,0;3.2993,1.4246,0;5.154,2.6736,0;5.3432,1.9923,0;
Duplicates	CHEMBL108087_m2_s0;CHEMBL1179981_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108087_m2_s0.sdf