CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12809_s0_p0 (10586)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey XDEZOLVDJWWXRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.6455

PSA 61.55

MR 50.2139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.52808

PM7_Total_Energy_ev -2447.68811

PM7_Electronic_Energy_ev -13652.54799

PM7_Dipole_Debye 3.64104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 214.54

PM7_COSMO_Volue_cubic_ang 223.27

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 3.110323584001916

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

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

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

InChI 1/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3

InChI_3D 1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:9,1,2,3,8,10,4,5,6,7,11,12,13,14/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s9;s10;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;s11;/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;-1.8639,-2.5084,0;-.8639,-2.507,0;-.8625,-3.507,0;-1.732,-1.0082,0;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;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-2.3639,-2.5091,0;-.3639,-2.5063,0;-.4292,-3.7564,0;-1.2952,-3.7576,0;

Duplicates DB12809_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	XDEZOLVDJWWXRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.6455
PSA	61.55
MR	50.2139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.52808
PM7_Total_Energy_ev	-2447.68811
PM7_Electronic_Energy_ev	-13652.54799
PM7_Dipole_Debye	3.64104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	214.54
PM7_COSMO_Volue_cubic_ang	223.27
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	3.110323584001916
OPENEYE_Name	(2~{S})-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-one
SMILES	c1cc2c(cc1C(=O)C(C)N)OCO2
Canonical_SMILES	C[C@@H](C(=O)c1ccc2c(c1)OCO2)N
InChI	1/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3
InChI_3D	1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:9,1,2,3,8,10,4,5,6,7,11,12,13,14/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s9;s10;d7;s5s8;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;s11;/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;-1.8639,-2.5084,0;-.8639,-2.507,0;-.8625,-3.507,0;-1.732,-1.0082,0;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;-1.8646,-2.0084,0;-1.8632,-3.0084,0;-2.3639,-2.5091,0;-.3639,-2.5063,0;-.4292,-3.7564,0;-1.2952,-3.7576,0;
Duplicates	DB12809_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12809_s0_p0.sdf