CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189244_s0_p0 (103495)

Formula C₁₂H₁₅NO₃

MW 221.26

InChIKey CGKQZIULZRXRRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.9869

PSA 47.56

MR 59.9222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.36728

PM7_Total_Energy_ev -2747.16326

PM7_Electronic_Energy_ev -17166.9794

PM7_Dipole_Debye 4.63988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 246.09

PM7_COSMO_Volue_cubic_ang 268.89

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.8027945112604646

OPENEYE_Name (2~{S})-1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one

SMILES c1cc2c(cc1C(=O)C(CC)NC)OCO2

Canonical_SMILES CC[C@@H](C(=O)c1ccc2c(c1)OCO2)NC

InChI 1/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3

InChI_3D 1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:9,10,11,1,2,3,8,4,12,5,6,7,13,14,15,16/rA:31cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s7s11;s10s12;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-3.4655,-.0107,0;-3.2308,-1.8764,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-2.2308,-1.875,0;-.8639,-2.507,0;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;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;-3.2301,-2.3764,0;-3.2315,-1.3764,0;-3.7308,-1.8771,0;-2.3494,-.0761,0;-2.8482,-.9428,0;-1.4827,-.5749,0;-1.9802,-2.3076,0;

Duplicates ChEBI189244_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.sdf

Formula	C₁₂H₁₅NO₃
MW	221.26
InChIKey	CGKQZIULZRXRRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.9869
PSA	47.56
MR	59.9222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.36728
PM7_Total_Energy_ev	-2747.16326
PM7_Electronic_Energy_ev	-17166.9794
PM7_Dipole_Debye	4.63988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	246.09
PM7_COSMO_Volue_cubic_ang	268.89
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.8027945112604646
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one
SMILES	c1cc2c(cc1C(=O)C(CC)NC)OCO2
Canonical_SMILES	CC[C@@H](C(=O)c1ccc2c(c1)OCO2)NC
InChI	1/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3
InChI_3D	1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:9,10,11,1,2,3,8,4,12,5,6,7,13,14,15,16/rA:31cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s9;s7s11;s10s12;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-3.4655,-.0107,0;-3.2308,-1.8764,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-2.2308,-1.875,0;-.8639,-2.507,0;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;-3.7149,-.444,0;-3.2161,.4227,0;-3.8989,.2387,0;-3.2301,-2.3764,0;-3.2315,-1.3764,0;-3.7308,-1.8771,0;-2.3494,-.0761,0;-2.8482,-.9428,0;-1.4827,-.5749,0;-1.9802,-2.3076,0;
Duplicates	ChEBI189244_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189244_s0_p0.sdf