CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13494_s0_p0 (11252)

Formula C₁₁H₁₇NO₄

MW 227.26

InChIKey ZKGDBJAHIIXDDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.0531

PSA 70.95

MR 59.9925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.7065

PM7_Total_Energy_ev -2946.91562

PM7_Electronic_Energy_ev -18213.95499

PM7_Dipole_Debye 1.92602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 264.91

PM7_COSMO_Volue_cubic_ang 275.33

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.223959008274094

OPENEYE_Name 4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol

SMILES c1c(cc(c(c1OC)O)OC)C(CNC)O

Canonical_SMILES CNC[C@@H](c1cc(OC)c(c(c1)OC)O)O

InChI 1/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3

InChI_3D 1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,10,3,11,4,5,6,12,14,13,15,16/E:(2,3)(4,5)(9,10)(15,16)/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3s10;s7s10;s6;s11;s4s8;s5s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates DB13494_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.sdf

Formula	C₁₁H₁₇NO₄
MW	227.26
InChIKey	ZKGDBJAHIIXDDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.0531
PSA	70.95
MR	59.9925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.7065
PM7_Total_Energy_ev	-2946.91562
PM7_Electronic_Energy_ev	-18213.95499
PM7_Dipole_Debye	1.92602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	264.91
PM7_COSMO_Volue_cubic_ang	275.33
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.223959008274094
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxy-phenol
SMILES	c1c(cc(c(c1OC)O)OC)C(CNC)O
Canonical_SMILES	CNC[C@@H](c1cc(OC)c(c(c1)OC)O)O
InChI	1/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3
InChI_3D	1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,10,3,11,4,5,6,12,14,13,15,16/E:(2,3)(4,5)(9,10)(15,16)/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3s10;s7s10;s6;s11;s4s8;s5s9;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-3.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	DB13494_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p0.sdf