CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12608_p7 (10380)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey WJIGGYYSZBWCGC-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 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.3111

PSA 57.1

MR 79.3689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.18823

PM7_Total_Energy_ev -3086.80984

PM7_Electronic_Energy_ev -22657.94608

PM7_Dipole_Debye 22.15959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.636

PM7_LUMO_Energy_ev -3.98

PM7_COSMO_Area_square_ang 322.03

PM7_COSMO_Volue_cubic_ang 352.92

PM7_Electron_Affinity_ev 3.98

PM7_Ionization_Energy_ev 11.636

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -7.808

PM7_Electronigativity_ev 7.808

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 7.96301776384535

OPENEYE_Name [(3~{R})-3-[3-(cyclohexylmethoxy)phenyl]-3-hydroxy-propyl]ammonium

SMILES c1cc(cc(c1)OCC2CCCCC2)C(CC[NH3+])O

Canonical_SMILES [NH3+]CC[C@H](c1cccc(c1)OCC1CCCCC1)O

InChI 1/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/p+1/t16-/m1/s1

AuxInfo 1/1/N:7,8,9,1,10,11,2,3,14,15,4,13,12,5,6,16,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;s12;;s14;s5s14;s15;s16;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-.866,3.5104,0;2.5981,-.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;1.4822,-.4364,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.7341,.8608,0;4.7613,-1.7581,0;

Duplicates DB12608_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	WJIGGYYSZBWCGC-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	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.3111
PSA	57.1
MR	79.3689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.18823
PM7_Total_Energy_ev	-3086.80984
PM7_Electronic_Energy_ev	-22657.94608
PM7_Dipole_Debye	22.15959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.636
PM7_LUMO_Energy_ev	-3.98
PM7_COSMO_Area_square_ang	322.03
PM7_COSMO_Volue_cubic_ang	352.92
PM7_Electron_Affinity_ev	3.98
PM7_Ionization_Energy_ev	11.636
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-7.808
PM7_Electronigativity_ev	7.808
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	7.96301776384535
OPENEYE_Name	[(3~{R})-3-[3-(cyclohexylmethoxy)phenyl]-3-hydroxy-propyl]ammonium
SMILES	c1cc(cc(c1)OCC2CCCCC2)C(CC[NH3+])O
Canonical_SMILES	[NH3+]CC[C@H](c1cccc(c1)OCC1CCCCC1)O
InChI	1/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/p+1/t16-/m1/s1
AuxInfo	1/1/N:7,8,9,1,10,11,2,3,14,15,4,13,12,5,6,16,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;s12;;s14;s5s14;s15;s16;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-2.3816,4.3854,0;-.866,3.5104,0;2.5981,-.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.2341,.8615,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;1.4822,-.4364,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.7341,.8608,0;4.7613,-1.7581,0;
Duplicates	DB12608_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12608_p7.sdf