CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01288_s0_p0 (1499)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey LSLYOANBFKQKPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.4485

PSA 92.95

MR 85.1555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.55592

PM7_Total_Energy_ev -3738.96489

PM7_Electronic_Energy_ev -25914.5213

PM7_Dipole_Debye 2.81727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 341.01

PM7_COSMO_Volue_cubic_ang 374.88

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.605793366452367

OPENEYE_Name 5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,3-diol

SMILES c1cc(ccc1CC(C)NCC(c2cc(cc(c2)O)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(cc1)O)NC[C@@H](c1cc(O)cc(c1)O)O

InChI 1/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3

InChI_3D 1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,14,5,6,7,15,17,8,9,10,11,12,16,18,19,20,21,22/E:(2,3)(4,5)(7,8)(15,16)(20,21)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;s8;;s9s15;s13s14;s15s17;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5,-4.5995,0;-1.9987,-5.4693,0;-3.5025,-6.3347,0;;-2.5,-4.5981,0;0,2.0104,0;-4.0038,-5.4634,0;-2.4974,-6.342,0;1,-2,0;0,-1,0;-1.5,-2.866,0;-2,-3.7321,0;0,-2,0;-1,-2,0;0,3.0104,0;-5.0038,-5.4605,0;-1.9986,-7.2088,0;-2.866,-3.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7494,-4.1662,0;-1.4987,-5.4686,0;-3.7544,-6.7666,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-1,0;-.5,-1,0;-1.067,-3.116,0;-1.933,-2.616,0;-1.567,-3.9821,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;-5.2551,-5.8928,0;-1.4986,-7.2095,0;-2.866,-2.7321,0;

Duplicates DB01288_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	LSLYOANBFKQKPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.4485
PSA	92.95
MR	85.1555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.55592
PM7_Total_Energy_ev	-3738.96489
PM7_Electronic_Energy_ev	-25914.5213
PM7_Dipole_Debye	2.81727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	341.01
PM7_COSMO_Volue_cubic_ang	374.88
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.605793366452367
OPENEYE_Name	5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,3-diol
SMILES	c1cc(ccc1CC(C)NCC(c2cc(cc(c2)O)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(cc1)O)NC[C@@H](c1cc(O)cc(c1)O)O
InChI	1/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
InChI_3D	1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,14,5,6,7,15,17,8,9,10,11,12,16,18,19,20,21,22/E:(2,3)(4,5)(7,8)(15,16)(20,21)/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;s8;;s9s15;s13s14;s15s17;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5,-4.5995,0;-1.9987,-5.4693,0;-3.5025,-6.3347,0;;-2.5,-4.5981,0;0,2.0104,0;-4.0038,-5.4634,0;-2.4974,-6.342,0;1,-2,0;0,-1,0;-1.5,-2.866,0;-2,-3.7321,0;0,-2,0;-1,-2,0;0,3.0104,0;-5.0038,-5.4605,0;-1.9986,-7.2088,0;-2.866,-3.2321,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7494,-4.1662,0;-1.4987,-5.4686,0;-3.7544,-6.7666,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;.5,-1,0;-.5,-1,0;-1.067,-3.116,0;-1.933,-2.616,0;-1.567,-3.9821,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;-5.2551,-5.8928,0;-1.4986,-7.2095,0;-2.866,-2.7321,0;
Duplicates	DB01288_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p0.sdf