CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09205_p7 (8858)

Formula C₁₆H₂₆NO₃

MW 280.39

InChIKey VRYMTAVOXVTQEF-RYTDALFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 1.567

PSA 39.97

MR 82.5537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.01176

PM7_Total_Energy_ev -3381.95656

PM7_Electronic_Energy_ev -25382.92451

PM7_Dipole_Debye 18.90438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.574

PM7_LUMO_Energy_ev -4.238

PM7_COSMO_Area_square_ang 335.25

PM7_COSMO_Volue_cubic_ang 384.79

PM7_Electron_Affinity_ev 4.238

PM7_Ionization_Energy_ev 11.574

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -7.906

PM7_Electronigativity_ev 7.906

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 8.520288440567066

OPENEYE_Name 2-(4-acetoxy-2-isopropyl-5-methyl-phenoxy)ethyl-dimethyl-ammonium

SMILES c1c(c(cc(c1OCC[NH+](C)C)C(C)C)OC(=O)C)C

Canonical_SMILES C[NH+](CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C

InChI 1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3/p+1/fC16H26NO3/h17H/q+1

InChI_3D 1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3/p+1

AuxInfo 1/1/N:10,11,8,9,12,13,14,15,1,2,16,3,7,4,5,6,17,18,20,19/E:(1,2)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;s7;;;;;;s14;s4s10s11;s12s13s14;d7;s5s7;s6s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;2.3818,-.3797,0;-1.7321,-1.75,0;-1.2376,2.8676,0;-2.2324,1.1326,0;3.0981,4.3944,0;3.4641,5.7604,0;1.7321,4.7604,0;.866,4.2604,0;-1.735,2.0001,0;2.5981,5.2604,0;-.866,-3.25,0;0,-1.75,0;0,3.7604,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;2.6651,4.1444,0;3.5311,4.6444,0;3.3481,3.9614,0;3.7141,5.3274,0;3.8971,6.0104,0;3.2141,6.1934,0;1.9821,4.3274,0;1.4821,5.1934,0;.616,4.6934,0;1.116,3.8274,0;-2.1687,2.2489,0;2.3481,5.6934,0;

Duplicates DB09205_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.sdf

Formula	C₁₆H₂₆NO₃
MW	280.39
InChIKey	VRYMTAVOXVTQEF-RYTDALFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	1.567
PSA	39.97
MR	82.5537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.01176
PM7_Total_Energy_ev	-3381.95656
PM7_Electronic_Energy_ev	-25382.92451
PM7_Dipole_Debye	18.90438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.574
PM7_LUMO_Energy_ev	-4.238
PM7_COSMO_Area_square_ang	335.25
PM7_COSMO_Volue_cubic_ang	384.79
PM7_Electron_Affinity_ev	4.238
PM7_Ionization_Energy_ev	11.574
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-7.906
PM7_Electronigativity_ev	7.906
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	8.520288440567066
OPENEYE_Name	2-(4-acetoxy-2-isopropyl-5-methyl-phenoxy)ethyl-dimethyl-ammonium
SMILES	c1c(c(cc(c1OCC[NH+](C)C)C(C)C)OC(=O)C)C
Canonical_SMILES	C[NH+](CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C
InChI	1/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3/p+1/fC16H26NO3/h17H/q+1
InChI_3D	1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3/p+1
AuxInfo	1/1/N:10,11,8,9,12,13,14,15,1,2,16,3,7,4,5,6,17,18,20,19/E:(1,2)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;s7;;;;;;s14;s4s10s11;s12s13s14;d7;s5s7;s6s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;2.3818,-.3797,0;-1.7321,-1.75,0;-1.2376,2.8676,0;-2.2324,1.1326,0;3.0981,4.3944,0;3.4641,5.7604,0;1.7321,4.7604,0;.866,4.2604,0;-1.735,2.0001,0;2.5981,5.2604,0;-.866,-3.25,0;0,-1.75,0;0,3.7604,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;2.6651,4.1444,0;3.5311,4.6444,0;3.3481,3.9614,0;3.7141,5.3274,0;3.8971,6.0104,0;3.2141,6.1934,0;1.9821,4.3274,0;1.4821,5.1934,0;.616,4.6934,0;1.116,3.8274,0;-2.1687,2.2489,0;2.3481,5.6934,0;
Duplicates	DB09205_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09205_p7.sdf