CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15991_p0 (12709)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey XBGGUPMXALFZOT-JHVZOGCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.89

logP 0.554

PSA 112.65

MR 60.1399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.49219

PM7_Total_Energy_ev -3094.22434

PM7_Electronic_Energy_ev -19295.0679

PM7_Dipole_Debye 3.99951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 251.23

PM7_COSMO_Volue_cubic_ang 287.79

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.539403462634232

OPENEYE_Name (2~{S})-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

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

Canonical_SMILES NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O

InChI 1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/f/h13,16H

InChI_3D 1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,11,7,8,12,13,16,14,15,17/E:(1,2)(3,4)(16,17)/F:1,2,3,4,9,10,5,6,11,7,8,12,13,16,14,17,15/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s10;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-1,-2,0;0,-1,0;.866,-4.5,0;0,-2,0;.866,-5.5,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;1.299,-5.75,0;.433,-5.75,0;-.433,-3.25,0;-.433,3.2604,0;-2,-2.866,0;

Duplicates DB15991_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	XBGGUPMXALFZOT-JHVZOGCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.89
logP	0.554
PSA	112.65
MR	60.1399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.49219
PM7_Total_Energy_ev	-3094.22434
PM7_Electronic_Energy_ev	-19295.0679
PM7_Dipole_Debye	3.99951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	251.23
PM7_COSMO_Volue_cubic_ang	287.79
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.539403462634232
OPENEYE_Name	(2~{S})-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)CN)O
Canonical_SMILES	NCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/f/h13,16H
InChI_3D	1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,11,7,8,12,13,16,14,15,17/E:(1,2)(3,4)(16,17)/F:1,2,3,4,9,10,5,6,11,7,8,12,13,16,14,17,15/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8s9;s10;s7s11;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s13;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-1,-2,0;0,-1,0;.866,-4.5,0;0,-2,0;.866,-5.5,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-4.5,0;.366,-4.5,0;.5,-2,0;1.299,-5.75,0;.433,-5.75,0;-.433,-3.25,0;-.433,3.2604,0;-2,-2.866,0;
Duplicates	DB15991_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p0.sdf