CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01509_s0_p0 (1710)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey NGBBVGZWCFBOGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.0053

PSA 44.48

MR 49.7924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.22689

PM7_Total_Energy_ev -2179.73876

PM7_Electronic_Energy_ev -12351.19854

PM7_Dipole_Debye 1.86655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 211.88

PM7_COSMO_Volue_cubic_ang 221.49

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.2494686498855834

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

SMILES c1cc2c(cc1CC(C)N)OCO2

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)OCO2)N

InChI 1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3

InChI_3D 1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:8,1,2,9,3,7,10,4,5,6,11,12,13/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8s9;s10;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;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;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;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;-1.6621,-3.1242,0;-.7968,-2.6229,0;-.9788,-3.3062,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-3.0293,-2.26,0;-2.5953,-3.0094,0;

Duplicates DB01509_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	NGBBVGZWCFBOGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.0053
PSA	44.48
MR	49.7924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.22689
PM7_Total_Energy_ev	-2179.73876
PM7_Electronic_Energy_ev	-12351.19854
PM7_Dipole_Debye	1.86655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	211.88
PM7_COSMO_Volue_cubic_ang	221.49
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.2494686498855834
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)propan-2-amine
SMILES	c1cc2c(cc1CC(C)N)OCO2
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)OCO2)N
InChI	1/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
InChI_3D	1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:8,1,2,9,3,7,10,4,5,6,11,12,13/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s8s9;s10;s5s7;s6s7;s1;s2;s3;s7;s7;s8;s8;s8;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;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.596,-2.5094,0;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;-1.6621,-3.1242,0;-.7968,-2.6229,0;-.9788,-3.3062,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-3.0293,-2.26,0;-2.5953,-3.0094,0;
Duplicates	DB01509_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01509_s0_p0.sdf