CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09013_s0_p0 (8654)

Formula C₁₆H₂₁NO₄

MW 291.35

InChIKey ZPQPDBIHYCBNIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.764

PSA 71.7

MR 80.899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.45965

PM7_Total_Energy_ev -3614.71557

PM7_Electronic_Energy_ev -26775.88093

PM7_Dipole_Debye 2.81668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 313.24

PM7_COSMO_Volue_cubic_ang 371.19

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.1639646477445513

OPENEYE_Name 1-[7-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]benzofuran-2-yl]ethanone

SMILES c1cc2cc(oc2c(c1)OCC(CNC(C)C)O)C(=O)C

Canonical_SMILES O[C@H](COc1cccc2c1oc(c2)C(=O)C)CNC(C)C

InChI 1/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3

InChI_3D 1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:11,12,10,1,2,3,4,13,14,15,9,5,16,7,8,6,17,18,20,21,19/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;;;;s11s12;s13s14;s13s15;d9;s6s8;s16;s7s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;-3.9621,4.8798,0;-2.9621,3.1478,0;-1.7301,4.0138,0;.002,3.0138,0;-3.4621,4.0138,0;-.8641,3.5138,0;-2.5961,4.5138,0;4.7857,1.3684,0;2.6938,1.3169,0;-.364,4.3798,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-4.3951,4.6298,0;-3.5291,5.1298,0;-4.2121,5.3128,0;-3.3951,2.8978,0;-2.5291,3.3978,0;-2.7121,2.7148,0;-1.4801,4.4468,0;-1.9801,3.5808,0;.252,3.4468,0;-.248,2.5808,0;-3.8951,3.7638,0;-1.1141,3.0808,0;-2.5961,5.0138,0;-.614,4.8128,0;

Duplicates DB09013_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.sdf

Formula	C₁₆H₂₁NO₄
MW	291.35
InChIKey	ZPQPDBIHYCBNIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.764
PSA	71.7
MR	80.899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.45965
PM7_Total_Energy_ev	-3614.71557
PM7_Electronic_Energy_ev	-26775.88093
PM7_Dipole_Debye	2.81668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	313.24
PM7_COSMO_Volue_cubic_ang	371.19
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.1639646477445513
OPENEYE_Name	1-[7-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]benzofuran-2-yl]ethanone
SMILES	c1cc2cc(oc2c(c1)OCC(CNC(C)C)O)C(=O)C
Canonical_SMILES	O[C@H](COc1cccc2c1oc(c2)C(=O)C)CNC(C)C
InChI	1/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
InChI_3D	1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:11,12,10,1,2,3,4,13,14,15,9,5,16,7,8,6,17,18,20,21,19/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d5;d3s6;d4;s8;s9;;;;;s11s12;s13s14;s13s15;d9;s6s8;s16;s7s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;4.7859,-.3636,0;-3.9621,4.8798,0;-2.9621,3.1478,0;-1.7301,4.0138,0;.002,3.0138,0;-3.4621,4.0138,0;-.8641,3.5138,0;-2.5961,4.5138,0;4.7857,1.3684,0;2.6938,1.3169,0;-.364,4.3798,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-4.3951,4.6298,0;-3.5291,5.1298,0;-4.2121,5.3128,0;-3.3951,2.8978,0;-2.5291,3.3978,0;-2.7121,2.7148,0;-1.4801,4.4468,0;-1.9801,3.5808,0;.252,3.4468,0;-.248,2.5808,0;-3.8951,3.7638,0;-1.1141,3.0808,0;-2.5961,5.0138,0;-.614,4.8128,0;
Duplicates	DB09013_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09013_s0_p0.sdf