CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01064_s0_p7 (1245)

Formula C₁₁H₁₈NO₃

MW 212.27

InChIKey JWZZKOKVBUJMES-UHPFKGAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.103

PSA 77.3

MR 59.9032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.4235

PM7_Total_Energy_ev -2660.03711

PM7_Electronic_Energy_ev -16300.78712

PM7_Dipole_Debye 12.06995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.749

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 255

PM7_COSMO_Volue_cubic_ang 271.17

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.749

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 7.364363126934984

OPENEYE_Name [(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)C)O)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)O)O)C[NH2+]C(C)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/p+1/fC11H18NO3/h12H/q+1

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/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.0943,-3.1009,0;-.6363,-2.0984,0;1.2315,-.8691,0;1.7328,-.0038,0;.229,-2.5997,0;.7303,-1.7344,0;-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;.8437,-3.5336,0;1.345,-2.6683,0;1.527,-3.3515,0;-.3856,-1.6657,0;-.8869,-2.531,0;-1.0689,-1.8478,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.0216,-3.0323,0;.2976,-1.4837,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;1.1629,-1.985,0;

Duplicates DB01064_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.sdf

Formula	C₁₁H₁₈NO₃
MW	212.27
InChIKey	JWZZKOKVBUJMES-UHPFKGAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.103
PSA	77.3
MR	59.9032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.4235
PM7_Total_Energy_ev	-2660.03711
PM7_Electronic_Energy_ev	-16300.78712
PM7_Dipole_Debye	12.06995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.749
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	255
PM7_COSMO_Volue_cubic_ang	271.17
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.749
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	7.364363126934984
OPENEYE_Name	[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)C)O)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)O)O)C[NH2+]C(C)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/p+1/fC11H18NO3/h12H/q+1
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/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,9,11,4,5,6,10,12,13,14,15/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.0943,-3.1009,0;-.6363,-2.0984,0;1.2315,-.8691,0;1.7328,-.0038,0;.229,-2.5997,0;.7303,-1.7344,0;-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;.8437,-3.5336,0;1.345,-2.6683,0;1.527,-3.3515,0;-.3856,-1.6657,0;-.8869,-2.531,0;-1.0689,-1.8478,0;.7989,-.6184,0;1.6642,-1.1197,0;2.1654,-.2544,0;-.0216,-3.0323,0;.2976,-1.4837,0;-2.1673,1.7489,0;-.433,3.2604,0;2.7341,.8608,0;1.1629,-1.985,0;
Duplicates	DB01064_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01064_s0_p7.sdf