CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13494_s0_p7 (11253)

Formula C₁₁H₁₈NO₄

MW 228.27

InChIKey ZKGDBJAHIIXDDW-VNXMCDCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP -0.364

PSA 75.53

MR 61.2502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.39335

PM7_Total_Energy_ev -2954.06469

PM7_Electronic_Energy_ev -18550.76823

PM7_Dipole_Debye 17.29997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.292

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 268.73

PM7_COSMO_Volue_cubic_ang 279.11

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 11.292

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -7.6185

PM7_Electronigativity_ev 7.6185

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 7.9000329726418945

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)ethyl]-methyl-ammonium

SMILES c1c(cc(c(c1OC)O)OC)C(C[NH2+]C)O

Canonical_SMILES C[NH2+]C[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/p+1/fC11H18NO4/h12H/q+1

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/p+1/t8-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:34cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,-1.75,0;-2.3886,3.3732,0;1.7379,3.0001,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;3,-1.25,0;3,-2.25,0;3.5,-1.75,0;-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;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2,-1.25,0;

Duplicates DB13494_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.sdf

Formula	C₁₁H₁₈NO₄
MW	228.27
InChIKey	ZKGDBJAHIIXDDW-VNXMCDCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	-0.364
PSA	75.53
MR	61.2502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.39335
PM7_Total_Energy_ev	-2954.06469
PM7_Electronic_Energy_ev	-18550.76823
PM7_Dipole_Debye	17.29997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.292
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	268.73
PM7_COSMO_Volue_cubic_ang	279.11
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	11.292
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-7.6185
PM7_Electronigativity_ev	7.6185
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	7.9000329726418945
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)ethyl]-methyl-ammonium
SMILES	c1c(cc(c(c1OC)O)OC)C(C[NH2+]C)O
Canonical_SMILES	C[NH2+]C[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/p+1/fC11H18NO4/h12H/q+1
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/p+1/t8-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:34cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3,-1.75,0;-2.3886,3.3732,0;1.7379,3.0001,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;3,-1.25,0;3,-2.25,0;3.5,-1.75,0;-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;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2,-1.25,0;
Duplicates	DB13494_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13494_s0_p7.sdf