CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01442_s0_p0 (1619)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey YQYUWUKDEVZFDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.0139

PSA 53.71

MR 56.2844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.82873

PM7_Total_Energy_ev -2624.50361

PM7_Electronic_Energy_ev -15941.21378

PM7_Dipole_Debye 2.46251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 239.1

PM7_COSMO_Volue_cubic_ang 253.05

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.117098221480373

OPENEYE_Name (2~{S})-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

SMILES c1c(cc(c2c1OCO2)OC)CC(C)N

Canonical_SMILES COc1cc(C[C@@H](N)C)cc2c1OCO2

InChI 1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

InChI_3D 1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:8,9,10,2,1,7,11,3,6,4,5,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;-2.596,-2.5094,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.2319,-1.1429,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-2.7319,-1.1436,0;-1.9825,-.7095,0;

Duplicates DB01442_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	YQYUWUKDEVZFDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.0139
PSA	53.71
MR	56.2844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.82873
PM7_Total_Energy_ev	-2624.50361
PM7_Electronic_Energy_ev	-15941.21378
PM7_Dipole_Debye	2.46251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	239.1
PM7_COSMO_Volue_cubic_ang	253.05
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.117098221480373
OPENEYE_Name	(2~{S})-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine
SMILES	c1c(cc(c2c1OCO2)OC)CC(C)N
Canonical_SMILES	COc1cc(C[C@@H](N)C)cc2c1OCO2
InChI	1/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3
InChI_3D	1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:8,9,10,2,1,7,11,3,6,4,5,12,15,13,14/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3;s8s10;s11;s4s7;s5s7;s6s9;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:.868,-1.5037,0;;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;-2.596,-2.5094,0;1.734,2.0079,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.2319,-1.1429,0;2.6938,-1.3184,0;2.6938,.311,0;.868,1.5079,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-2.7319,-1.1436,0;-1.9825,-.7095,0;
Duplicates	DB01442_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01442_s0_p0.sdf