CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1391_s0_p7 (327)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey SHXWCVYOXRDMCX-GRYRNAJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 0.5395

PSA 35.07

MR 55.9514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.29975

PM7_Total_Energy_ev -2336.48187

PM7_Electronic_Energy_ev -14164.79425

PM7_Dipole_Debye 16.50592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -3.931

PM7_COSMO_Area_square_ang 232.1

PM7_COSMO_Volue_cubic_ang 249.04

PM7_Electron_Affinity_ev 3.931

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.689

PM7_Electronigativity_ev 7.689

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.865982038318254

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

SMILES c1cc2c(cc1CC(C)[NH2+]C)OCO2

Canonical_SMILES C[NH2+][C@H](Cc1ccc2c(c1)OCO2)C

InChI 1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:8,9,1,2,10,3,7,11,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.596,-2.5094,0;-.7282,-3.7389,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;-.4776,-4.1715,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;

Duplicates ChEBI1391_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	SHXWCVYOXRDMCX-GRYRNAJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	0.5395
PSA	35.07
MR	55.9514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.29975
PM7_Total_Energy_ev	-2336.48187
PM7_Electronic_Energy_ev	-14164.79425
PM7_Dipole_Debye	16.50592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-3.931
PM7_COSMO_Area_square_ang	232.1
PM7_COSMO_Volue_cubic_ang	249.04
PM7_Electron_Affinity_ev	3.931
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.689
PM7_Electronigativity_ev	7.689
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.865982038318254
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-methyl-ammonium
SMILES	c1cc2c(cc1CC(C)[NH2+]C)OCO2
Canonical_SMILES	C[NH2+][C@H](Cc1ccc2c(c1)OCO2)C
InChI	1/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:8,9,1,2,10,3,7,11,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s8s10;s9s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.596,-2.5094,0;-.7282,-3.7389,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.0286,-2.76,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;-.4776,-4.1715,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;
Duplicates	ChEBI1391_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1391_s0_p7.sdf