CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190948_s0_p7 (104817)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey VHMRXGAIDDCGDU-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 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 0.9783

PSA 46.1

MR 55.8571

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.57225

PM7_Total_Energy_ev -2336.64441

PM7_Electronic_Energy_ev -14183.78961

PM7_Dipole_Debye 16.38082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 231.86

PM7_COSMO_Volue_cubic_ang 247.11

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -7.589

PM7_Electronigativity_ev 7.589

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 7.362940552288418

OPENEYE_Name [(1~{S})-1-(1,3-benzodioxol-5-ylmethyl)propyl]ammonium

SMILES c1cc2c(cc1CC(CC)[NH3+])OCO2

Canonical_SMILES CC[C@@H](Cc1ccc2c(c1)OCO2)[NH3+]

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

InChI_3D 1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,10,1,2,9,3,7,4,11,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s9s10;s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;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;.6383,-4.103,0;-.8653,-1.507,0;.1371,-3.2377,0;-.3641,-2.3723,0;-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;.2057,-4.3536,0;1.071,-3.8524,0;.8889,-4.5356,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.5698,-2.9871,0;-.2956,-3.4883,0;.0686,-2.1217,0;-.9788,-3.3062,0;-1.6621,-3.1242,0;-1.48,-2.4409,0;

Duplicates ChEBI190948_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	VHMRXGAIDDCGDU-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	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	0.9783
PSA	46.1
MR	55.8571
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.57225
PM7_Total_Energy_ev	-2336.64441
PM7_Electronic_Energy_ev	-14183.78961
PM7_Dipole_Debye	16.38082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	231.86
PM7_COSMO_Volue_cubic_ang	247.11
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-7.589
PM7_Electronigativity_ev	7.589
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	7.362940552288418
OPENEYE_Name	[(1~{S})-1-(1,3-benzodioxol-5-ylmethyl)propyl]ammonium
SMILES	c1cc2c(cc1CC(CC)[NH3+])OCO2
Canonical_SMILES	CC[C@@H](Cc1ccc2c(c1)OCO2)[NH3+]
InChI	1/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,10,1,2,9,3,7,4,11,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8;s9s10;s11;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;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;.6383,-4.103,0;-.8653,-1.507,0;.1371,-3.2377,0;-.3641,-2.3723,0;-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;.2057,-4.3536,0;1.071,-3.8524,0;.8889,-4.5356,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;.5698,-2.9871,0;-.2956,-3.4883,0;.0686,-2.1217,0;-.9788,-3.3062,0;-1.6621,-3.1242,0;-1.48,-2.4409,0;
Duplicates	ChEBI190948_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190948_s0_p7.sdf