CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11102 (9032)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey CAHKINHBCWCHCF-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.9149

PSA 86.63

MR 57.4325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.45687

PM7_Total_Energy_ev -2894.79448

PM7_Electronic_Energy_ev -17009.42936

PM7_Dipole_Debye 5.74469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 247.75

PM7_COSMO_Volue_cubic_ang 267.1

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.5294186760192896

OPENEYE_Name (2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)C)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C

InChI 1/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/f/h12,15H

InChI_3D 1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,10,7,5,6,11,8,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,12,13,15,16,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5;s8s10;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;

Duplicates DB11102

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	CAHKINHBCWCHCF-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.9149
PSA	86.63
MR	57.4325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.45687
PM7_Total_Energy_ev	-2894.79448
PM7_Electronic_Energy_ev	-17009.42936
PM7_Dipole_Debye	5.74469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	247.75
PM7_COSMO_Volue_cubic_ang	267.1
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.5294186760192896
OPENEYE_Name	(2~{S})-2-acetamido-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
InChI	1/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/f/h12,15H
InChI_3D	1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,10,7,5,6,11,8,12,13,15,14,16/E:(2,3)(4,5)(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,12,13,15,16,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s5;s8s10;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-2.5,-2.866,0;0,-1,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	DB11102
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11102.sdf