CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00187_s0_p0 (113)

Formula C₁₆H₂₅NO₄

MW 295.38

InChIKey AQNDDEOPVVGCPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

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 1.64

logP 1.9208

PSA 67.79

MR 81.6045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.31149

PM7_Total_Energy_ev -3670.35593

PM7_Electronic_Energy_ev -25631.60141

PM7_Dipole_Debye 3.54694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 353.44

PM7_COSMO_Volue_cubic_ang 383.83

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.2196683639583794

OPENEYE_Name methyl 3-[4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]propanoate

SMILES c1cc(ccc1CCC(=O)OC)OCC(CNC(C)C)O

Canonical_SMILES COC(=O)CCc1ccc(cc1)OC[C@H](CNC(C)C)O

InChI 1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3

InChI_3D 1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,11,3,4,12,13,14,15,5,16,6,7,17,19,18,21,20/E:(1,2)(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s11;;;s8s9;s13s14;s13s15;d7;s16;s6s14;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;4.8301,5.3764,0;3.8301,3.6444,0;.866,-4.5,0;0,-1,0;0,-2,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;-.866,-3.5,0;1.2321,4.8764,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates DB00187_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.sdf

Formula	C₁₆H₂₅NO₄
MW	295.38
InChIKey	AQNDDEOPVVGCPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
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	1.64
logP	1.9208
PSA	67.79
MR	81.6045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.31149
PM7_Total_Energy_ev	-3670.35593
PM7_Electronic_Energy_ev	-25631.60141
PM7_Dipole_Debye	3.54694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	353.44
PM7_COSMO_Volue_cubic_ang	383.83
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.2196683639583794
OPENEYE_Name	methyl 3-[4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]propanoate
SMILES	c1cc(ccc1CCC(=O)OC)OCC(CNC(C)C)O
Canonical_SMILES	COC(=O)CCc1ccc(cc1)OC[C@H](CNC(C)C)O
InChI	1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
InChI_3D	1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,11,3,4,12,13,14,15,5,16,6,7,17,19,18,21,20/E:(1,2)(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7s11;;;s8s9;s13s14;s13s15;d7;s16;s6s14;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;4.8301,5.3764,0;3.8301,3.6444,0;.866,-4.5,0;0,-1,0;0,-2,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;-.866,-3.5,0;1.2321,4.8764,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	DB00187_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00187_s0_p0.sdf