CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00193_s0_p7 (122)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey TVYLLZQTGLZFBW-LKVZSPPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 1.2175

PSA 33.9

MR 79.4405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.03611

PM7_Total_Energy_ev -3086.6691

PM7_Electronic_Energy_ev -24310.56359

PM7_Dipole_Debye 12.606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.645

PM7_LUMO_Energy_ev -3.892

PM7_COSMO_Area_square_ang 299.37

PM7_COSMO_Volue_cubic_ang 353.72

PM7_Electron_Affinity_ev 3.892

PM7_Ionization_Energy_ev 11.645

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -7.7685

PM7_Electronigativity_ev 7.7685

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 7.784030988004643

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium

SMILES c1cc(cc(c1)OC)C2(CCCCC2C[NH+](C)C)O

Canonical_SMILES COc1cccc(c1)[C@@]1(O)CCCC[C@H]1C[NH+](C)C

InChI 1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16-/m0/s1

AuxInfo 1/1/N:13,14,15,7,8,1,9,2,3,10,4,16,5,11,6,12,17,18,19/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s5s10s11;;;;s11;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7125,.3464,0;3.0715,1.114,0;3.3737,-.5945,0;2.0817,.9389,0;2.3838,-.7696,0;1.7328,-.0038,0;2.1337,-2.9916,0;3.4169,-3.5861,0;-.866,3.5104,0;2.7282,-1.7084,0;3.0725,-2.6473,0;.6113,-1.3471,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1459,.097,0;4.034,.7292,0;3.5049,1.3634,0;2.9007,1.5839,0;3.3744,-1.0945,0;3.8663,-.6801,0;2.0824,1.4389,0;1.5896,1.0274,0;1.9519,-1.0215,0;2.3059,-3.461,0;1.6643,-3.1638,0;1.9615,-2.5222,0;2.9475,-3.7583,0;3.8863,-3.4139,0;3.5891,-4.0555,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.2588,-1.8806,0;3.1976,-1.5362,0;.7834,-1.8165,0;3.5419,-2.4751,0;

Duplicates DB00193_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	TVYLLZQTGLZFBW-LKVZSPPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	1.2175
PSA	33.9
MR	79.4405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.03611
PM7_Total_Energy_ev	-3086.6691
PM7_Electronic_Energy_ev	-24310.56359
PM7_Dipole_Debye	12.606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.645
PM7_LUMO_Energy_ev	-3.892
PM7_COSMO_Area_square_ang	299.37
PM7_COSMO_Volue_cubic_ang	353.72
PM7_Electron_Affinity_ev	3.892
PM7_Ionization_Energy_ev	11.645
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-7.7685
PM7_Electronigativity_ev	7.7685
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	7.784030988004643
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC)C2(CCCCC2C[NH+](C)C)O
Canonical_SMILES	COc1cccc(c1)[C@@]1(O)CCCC[C@H]1C[NH+](C)C
InChI	1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16-/m0/s1
AuxInfo	1/1/N:13,14,15,7,8,1,9,2,3,10,4,16,5,11,6,12,17,18,19/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s5s10s11;;;;s11;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7125,.3464,0;3.0715,1.114,0;3.3737,-.5945,0;2.0817,.9389,0;2.3838,-.7696,0;1.7328,-.0038,0;2.1337,-2.9916,0;3.4169,-3.5861,0;-.866,3.5104,0;2.7282,-1.7084,0;3.0725,-2.6473,0;.6113,-1.3471,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1459,.097,0;4.034,.7292,0;3.5049,1.3634,0;2.9007,1.5839,0;3.3744,-1.0945,0;3.8663,-.6801,0;2.0824,1.4389,0;1.5896,1.0274,0;1.9519,-1.0215,0;2.3059,-3.461,0;1.6643,-3.1638,0;1.9615,-2.5222,0;2.9475,-3.7583,0;3.8863,-3.4139,0;3.5891,-4.0555,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.2588,-1.8806,0;3.1976,-1.5362,0;.7834,-1.8165,0;3.5419,-2.4751,0;
Duplicates	DB00193_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00193_s0_p7.sdf