CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189160_s0_p0 (103411)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey USEBIPUIVPERGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 1.9382

PSA 38.77

MR 64.8235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.0615

PM7_Total_Energy_ev -2896.8758

PM7_Electronic_Energy_ev -19057.94903

PM7_Dipole_Debye 4.5656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 261.41

PM7_COSMO_Volue_cubic_ang 291.34

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.7224785521967934

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

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

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

InChI 1/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3

InChI_3D 1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1

AuxInfo 1/0/N:9,10,11,12,1,2,3,8,4,13,5,6,7,14,15,16,17/E:(2,3)/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s7s12;s10s11s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;-1.7296,-2.7403,0;-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;-2.1623,-2.9909,0;-1.297,-2.4897,0;-1.479,-3.1729,0;-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;

Duplicates ChEBI189160_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	USEBIPUIVPERGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	1.9382
PSA	38.77
MR	64.8235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.0615
PM7_Total_Energy_ev	-2896.8758
PM7_Electronic_Energy_ev	-19057.94903
PM7_Dipole_Debye	4.5656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	261.41
PM7_COSMO_Volue_cubic_ang	291.34
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.7224785521967934
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
SMILES	c1cc2c(cc1C(=O)C(CC)N(C)C)OCO2
Canonical_SMILES	CC[C@@H](C(=O)c1ccc2c(c1)OCO2)N(C)C
InChI	1/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3
InChI_3D	1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1
AuxInfo	1/0/N:9,10,11,12,1,2,3,8,4,13,5,6,7,14,15,16,17/E:(2,3)/rA:34cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;s9;s7s12;s10s11s13;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;-1.7296,-2.7403,0;-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;-2.1623,-2.9909,0;-1.297,-2.4897,0;-1.479,-3.1729,0;-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;
Duplicates	ChEBI189160_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189160_s0_p0.sdf