CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194090_s0 (107422)

Formula C₂₂H₄₂N₂O

MW 350.59

InChIKey YLLLLBHEAHDXCP-XPLQECQTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 1.627

PSA 30.28

MR 108.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.44258

PM7_Total_Energy_ev -3923.5265

PM7_Electronic_Energy_ev -38878.68306

PM7_Dipole_Debye 29.48972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.627

PM7_LUMO_Energy_ev -6.236

PM7_COSMO_Area_square_ang 395.43

PM7_COSMO_Volue_cubic_ang 489.18

PM7_Electron_Affinity_ev 6.236

PM7_Ionization_Energy_ev 14.627

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -10.4315

PM7_Electronigativity_ev 10.4315

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 12.968203104516745

OPENEYE_Name dimethyl-[5-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R})-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-yl]ammonio]pentyl]ammonium

SMILES C1CC(C23C1C4(C(C(C2)C(O4)(CC3)C)[NH2+]CCCCC[NH+](C)C)C)C

Canonical_SMILES C[NH+](CCCCC[NH2+][C@H]1[C@H]2C[C@@]34[C@H]([C@]1(C)O[C@]2(C)CC3)CC[C@H]4C)C

InChI 1/C22H40N2O/c1-16-9-10-18-21(3)19(23-13-7-6-8-14-24(4)5)17-15-22(16,18)12-11-20(17,2)25-21/h16-19,23H,6-15H2,1-5H3/p+2/fC22H42N2O/h23-24H/q+2

InChI_3D 1S/C22H40N2O/c1-16-9-10-18-21(3)19(23-13-7-6-8-14-24(4)5)17-15-22(16,18)12-11-20(17,2)25-21/h16-19,23H,6-15H2,1-5H3/p+2/t16-,17-,18+,19+,20-,21+,22+/m1/s1

AuxInfo 1/1/N:13,14,15,16,17,18,19,20,2,1,4,3,21,22,5,8,7,6,9,11,12,10,23,24,25/E:(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2;s7;s3s5s6s8;s4s7;s6s9;s8;s11;s12;;;;s18;s18;s19;s20;s9s21;s16s17s22;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.309,-.9511,0;.7581,-1.7856,0;-.2379,-1.8753,0;-2.4385,-2.1817,0;-3.912,-1.2712,0;-1.9128,-1.331,0;.5,-1.5388,0;-2.3867,-.4504,0;1.309,-.9511,0;-.9289,-1.1525,0;-3.3863,-.4205,0;1.671,-2.8393,0;-1.4697,-2.8168,0;-5.1267,-.2376,0;-2.4059,6.6206,0;-3.5396,7.4661,0;-2.9632,3.5078,0;-2.819,2.5182,0;-3.1073,4.4974,0;-2.6749,1.5287,0;-3.2514,5.4869,0;-2.5308,.5391,0;-3.3955,6.4765,0;-3.7236,.5209,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;1.2262,-1.9613,0;.691,-2.2811,0;-.0833,-2.3508,0;-.6671,-2.1317,0;-1.974,-2.3667,0;-2.54,-2.6713,0;-3.675,-1.7115,0;-2.4126,-1.3161,0;.1654,-1.9104,0;-1.912,-.2936,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;-.9942,-2.9713,0;-1.9452,-2.6623,0;-1.6242,-3.2924,0;-5.1789,-.7349,0;-5.0744,.2597,0;-5.6239,-.1853,0;-2.3339,6.1258,0;-2.478,7.1154,0;-1.9111,6.6927,0;-3.0448,7.5381,0;-4.0344,7.394,0;-3.6116,7.9608,0;-2.4684,3.5799,0;-3.4579,3.4358,0;-3.3138,2.4462,0;-2.3243,2.5903,0;-2.6125,4.5694,0;-3.602,4.4253,0;-3.1697,1.4566,0;-2.1802,1.6007,0;-2.7566,5.559,0;-3.7462,5.4149,0;-2.036,.6112,0;-3.0256,.4671,0;-3.8903,6.4044,0;

Duplicates ChEBI194090_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.sdf

Formula	C₂₂H₄₂N₂O
MW	350.59
InChIKey	YLLLLBHEAHDXCP-XPLQECQTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	1.627
PSA	30.28
MR	108.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.44258
PM7_Total_Energy_ev	-3923.5265
PM7_Electronic_Energy_ev	-38878.68306
PM7_Dipole_Debye	29.48972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.627
PM7_LUMO_Energy_ev	-6.236
PM7_COSMO_Area_square_ang	395.43
PM7_COSMO_Volue_cubic_ang	489.18
PM7_Electron_Affinity_ev	6.236
PM7_Ionization_Energy_ev	14.627
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-10.4315
PM7_Electronigativity_ev	10.4315
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	12.968203104516745
OPENEYE_Name	dimethyl-[5-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R})-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-yl]ammonio]pentyl]ammonium
SMILES	C1CC(C23C1C4(C(C(C2)C(O4)(CC3)C)[NH2+]CCCCC[NH+](C)C)C)C
Canonical_SMILES	C[NH+](CCCCC[NH2+][C@H]1[C@H]2C[C@@]34[C@H]([C@]1(C)O[C@]2(C)CC3)CC[C@H]4C)C
InChI	1/C22H40N2O/c1-16-9-10-18-21(3)19(23-13-7-6-8-14-24(4)5)17-15-22(16,18)12-11-20(17,2)25-21/h16-19,23H,6-15H2,1-5H3/p+2/fC22H42N2O/h23-24H/q+2
InChI_3D	1S/C22H40N2O/c1-16-9-10-18-21(3)19(23-13-7-6-8-14-24(4)5)17-15-22(16,18)12-11-20(17,2)25-21/h16-19,23H,6-15H2,1-5H3/p+2/t16-,17-,18+,19+,20-,21+,22+/m1/s1
AuxInfo	1/1/N:13,14,15,16,17,18,19,20,2,1,4,3,21,22,5,8,7,6,9,11,12,10,23,24,25/E:(4,5)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2;s7;s3s5s6s8;s4s7;s6s9;s8;s11;s12;;;;s18;s18;s19;s20;s9s21;s16s17s22;s11s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:;-.309,-.9511,0;.7581,-1.7856,0;-.2379,-1.8753,0;-2.4385,-2.1817,0;-3.912,-1.2712,0;-1.9128,-1.331,0;.5,-1.5388,0;-2.3867,-.4504,0;1.309,-.9511,0;-.9289,-1.1525,0;-3.3863,-.4205,0;1.671,-2.8393,0;-1.4697,-2.8168,0;-5.1267,-.2376,0;-2.4059,6.6206,0;-3.5396,7.4661,0;-2.9632,3.5078,0;-2.819,2.5182,0;-3.1073,4.4974,0;-2.6749,1.5287,0;-3.2514,5.4869,0;-2.5308,.5391,0;-3.3955,6.4765,0;-3.7236,.5209,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;1.2262,-1.9613,0;.691,-2.2811,0;-.0833,-2.3508,0;-.6671,-2.1317,0;-1.974,-2.3667,0;-2.54,-2.6713,0;-3.675,-1.7115,0;-2.4126,-1.3161,0;.1654,-1.9104,0;-1.912,-.2936,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;-.9942,-2.9713,0;-1.9452,-2.6623,0;-1.6242,-3.2924,0;-5.1789,-.7349,0;-5.0744,.2597,0;-5.6239,-.1853,0;-2.3339,6.1258,0;-2.478,7.1154,0;-1.9111,6.6927,0;-3.0448,7.5381,0;-4.0344,7.394,0;-3.6116,7.9608,0;-2.4684,3.5799,0;-3.4579,3.4358,0;-3.3138,2.4462,0;-2.3243,2.5903,0;-2.6125,4.5694,0;-3.602,4.4253,0;-3.1697,1.4566,0;-2.1802,1.6007,0;-2.7566,5.559,0;-3.7462,5.4149,0;-2.036,.6112,0;-3.0256,.4671,0;-3.8903,6.4044,0;
Duplicates	ChEBI194090_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194090_s0.sdf