CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09190_s0_p7 (8837)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey LJBBMCNHIUJBDU-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 3.1689

PSA 25.84

MR 92.4994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.63546

PM7_Total_Energy_ev -3282.55193

PM7_Electronic_Energy_ev -27461.50812

PM7_Dipole_Debye 19.84643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.611

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 341.34

PM7_COSMO_Volue_cubic_ang 399.35

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 11.611

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -7.7365

PM7_Electronigativity_ev 7.7365

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 7.724020163892115

OPENEYE_Name 3-[(1~{R})-3,3-dimethyl-1-phenyl-isobenzofuran-1-yl]propyl-methyl-ammonium

SMILES c1ccc(cc1)C2(c3ccccc3C(O2)(C)C)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCC[C@@]1(OC(c2c1cccc2)(C)C)c1ccccc1

InChI 1/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/p+1/fC20H26NO/h21H/q+1

InChI_3D 1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,5,4,19,6,7,9,8,18,20,10,12,11,14,13,21,22/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s14;s14;;s13;s18;s19;s17s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2093,-2.1935,0;2.287,-2.2319,0;.6605,4.8789,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;1.0672,3.9653,0;3.2858,-.5036,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;.2037,4.6756,0;1.1173,5.0822,0;.4572,5.3357,0;1.8304,1.0213,0;2.7439,1.4279,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;1.524,4.1687,0;.6104,3.762,0;

Duplicates DB09190_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	LJBBMCNHIUJBDU-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	3.1689
PSA	25.84
MR	92.4994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.63546
PM7_Total_Energy_ev	-3282.55193
PM7_Electronic_Energy_ev	-27461.50812
PM7_Dipole_Debye	19.84643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.611
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	341.34
PM7_COSMO_Volue_cubic_ang	399.35
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	11.611
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-7.7365
PM7_Electronigativity_ev	7.7365
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	7.724020163892115
OPENEYE_Name	3-[(1~{R})-3,3-dimethyl-1-phenyl-isobenzofuran-1-yl]propyl-methyl-ammonium
SMILES	c1ccc(cc1)C2(c3ccccc3C(O2)(C)C)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCC[C@@]1(OC(c2c1cccc2)(C)C)c1ccccc1
InChI	1/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/p+1/fC20H26NO/h21H/q+1
InChI_3D	1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,5,4,19,6,7,9,8,18,20,10,12,11,14,13,21,22/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10s11;s12;s14;s14;;s13;s18;s19;s17s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;4.2093,-2.1935,0;2.287,-2.2319,0;.6605,4.8789,0;2.2871,1.2246,0;1.8805,2.1382,0;1.4738,3.0517,0;1.0672,3.9653,0;3.2858,-.5036,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;1.8302,-2.0285,0;2.0836,-2.6887,0;2.7438,-2.4353,0;.2037,4.6756,0;1.1173,5.0822,0;.4572,5.3357,0;1.8304,1.0213,0;2.7439,1.4279,0;1.4237,1.9348,0;2.3373,2.3415,0;1.017,2.8484,0;1.9306,3.2551,0;1.524,4.1687,0;.6104,3.762,0;
Duplicates	DB09190_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09190_s0_p7.sdf