CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182618_s0_p0 (97651)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey VKEQBMCRQDSRET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

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 1.57

logP 1.5968

PSA 47.56

MR 55.1152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.35767

PM7_Total_Energy_ev -2597.18981

PM7_Electronic_Energy_ev -15302.24221

PM7_Dipole_Debye 4.62356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 232.7

PM7_COSMO_Volue_cubic_ang 246.74

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.842735439789951

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

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

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

InChI 1/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3

InChI_3D 1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:9,10,1,2,3,8,11,4,5,6,7,12,13,14,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7s9;s10s11;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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;-2.5988,-.5094,0;-3.2308,-1.8764,0;-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;-2.8482,-.9428,0;-2.3494,-.0761,0;-3.0321,-.26,0;-3.2301,-2.3764,0;-3.2315,-1.3764,0;-3.7308,-1.8771,0;-1.4827,-.5749,0;-1.9802,-2.3076,0;

Duplicates ChEBI182618_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	VKEQBMCRQDSRET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
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	1.57
logP	1.5968
PSA	47.56
MR	55.1152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.35767
PM7_Total_Energy_ev	-2597.18981
PM7_Electronic_Energy_ev	-15302.24221
PM7_Dipole_Debye	4.62356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	232.7
PM7_COSMO_Volue_cubic_ang	246.74
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.842735439789951
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
SMILES	c1cc2c(cc1C(=O)C(C)NC)OCO2
Canonical_SMILES	CN[C@H](C(=O)c1ccc2c(c1)OCO2)C
InChI	1/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
InChI_3D	1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:9,10,1,2,3,8,11,4,5,6,7,12,13,14,15/rA:28cCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s7s9;s10s11;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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;-2.5988,-.5094,0;-3.2308,-1.8764,0;-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;-2.8482,-.9428,0;-2.3494,-.0761,0;-3.0321,-.26,0;-3.2301,-2.3764,0;-3.2315,-1.3764,0;-3.7308,-1.8771,0;-1.4827,-.5749,0;-1.9802,-2.3076,0;
Duplicates	ChEBI182618_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182618_s0_p0.sdf