CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01064_s0_p0 (1244)

Formula C₁₁H₁₇NO₃

MW 211.26

InChIKey JWZZKOKVBUJMES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.5201

PSA 72.72

MR 58.6455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.65957

PM7_Total_Energy_ev -2652.60556

PM7_Electronic_Energy_ev -15918.22814

PM7_Dipole_Debye 4.81683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 254.22

PM7_COSMO_Volue_cubic_ang 267.22

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.2642327684909547

OPENEYE_Name 4-[(1~{R})-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CNC(C)C)O)O)O

Canonical_SMILES CC(NC[C@@H](c1ccc(c(c1)O)O)O)C

InChI 1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

InChI_3D 1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s8;s9s11;s5;s6;s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.4619,-2.0077,0;2.4619,-2.0048,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4627,-1.5077,0;4.4612,-2.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;3.4612,-2.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB01064_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.sdf

Formula	C₁₁H₁₇NO₃
MW	211.26
InChIKey	JWZZKOKVBUJMES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.5201
PSA	72.72
MR	58.6455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.65957
PM7_Total_Energy_ev	-2652.60556
PM7_Electronic_Energy_ev	-15918.22814
PM7_Dipole_Debye	4.81683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	254.22
PM7_COSMO_Volue_cubic_ang	267.22
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.2642327684909547
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CNC(C)C)O)O)O
Canonical_SMILES	CC(NC[C@@H](c1ccc(c(c1)O)O)O)C
InChI	1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
InChI_3D	1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)/rA:32cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s8;s9s11;s5;s6;s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.4619,-2.0077,0;2.4619,-2.0048,0;2.5981,-.505,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;2.2341,.8615,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4627,-1.5077,0;4.4612,-2.5077,0;4.9619,-2.0084,0;2.4627,-1.5048,0;2.4612,-2.5048,0;1.9619,-2.0041,0;2.3475,-.9377,0;2.8487,-.0724,0;1.4822,-.4364,0;3.4612,-2.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB01064_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p0.sdf