CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01442_s0_p7 (1620)

Formula C₁₁H₁₆NO₃

MW 210.25

InChIKey YQYUWUKDEVZFDB-YUORIWCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 0.5968

PSA 55.33

MR 57.5421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.0786

PM7_Total_Energy_ev -2631.41377

PM7_Electronic_Energy_ev -16215.43659

PM7_Dipole_Debye 19.47752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.224

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 241.83

PM7_COSMO_Volue_cubic_ang 256.37

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 11.224

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.499

PM7_Electronigativity_ev 7.499

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.548322281879194

OPENEYE_Name [(1~{S})-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium

SMILES c1c(cc(c2c1OCO2)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(cc2c1OCO2)C[C@@H]([NH3+])C

InChI 1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/p+1/fC11H16NO3/h12H/q+1

InChI_3D 1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,9,10,2,1,7,11,3,6,4,5,12,15,13,14/F:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;-2.596,-2.5094,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.6621,-3.1242,0;-.7968,-2.6229,0;-.9788,-3.3062,0;

Duplicates DB01442_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.sdf

Formula	C₁₁H₁₆NO₃
MW	210.25
InChIKey	YQYUWUKDEVZFDB-YUORIWCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	0.5968
PSA	55.33
MR	57.5421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.0786
PM7_Total_Energy_ev	-2631.41377
PM7_Electronic_Energy_ev	-16215.43659
PM7_Dipole_Debye	19.47752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.224
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	241.83
PM7_COSMO_Volue_cubic_ang	256.37
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	11.224
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.499
PM7_Electronigativity_ev	7.499
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.548322281879194
OPENEYE_Name	[(1~{S})-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]ammonium
SMILES	c1c(cc(c2c1OCO2)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(cc2c1OCO2)C[C@@H]([NH3+])C
InChI	1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/p+1/fC11H16NO3/h12H/q+1
InChI_3D	1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,9,10,2,1,7,11,3,6,4,5,12,15,13,14/F:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;-2.596,-2.5094,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.6621,-3.1242,0;-.7968,-2.6229,0;-.9788,-3.3062,0;
Duplicates	DB01442_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p7.sdf