CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15991_p7 (12710)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey XBGGUPMXALFZOT-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -0.8631

PSA 114.27

MR 61.3976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.62654

PM7_Total_Energy_ev -3092.11189

PM7_Electronic_Energy_ev -19586.51531

PM7_Dipole_Debye 21.55998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 243.6

PM7_COSMO_Volue_cubic_ang 280.76

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 3.4276966143869703

OPENEYE_Name (2~{S})-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C[NH3+])O

Canonical_SMILES [NH3+]CC(=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/h12-13H

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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHHHH/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;s12;/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;0,-1,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-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;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-3.5,-2.366,0;-1.25,-1.567,0;-.433,3.2604,0;-4,-2.866,0;

Duplicates DB15991_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	XBGGUPMXALFZOT-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-0.8631
PSA	114.27
MR	61.3976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.62654
PM7_Total_Energy_ev	-3092.11189
PM7_Electronic_Energy_ev	-19586.51531
PM7_Dipole_Debye	21.55998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	243.6
PM7_COSMO_Volue_cubic_ang	280.76
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	3.4276966143869703
OPENEYE_Name	(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C[NH3+])O
Canonical_SMILES	[NH3+]CC(=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/h12-13H
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)/p+1/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:m/E:m/rA:31cCCCCCCCCCCCN+NOOOO-HHHHHHHHHHHHHH/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;s12;/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;0,-1,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-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;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-3.5,-2.366,0;-1.25,-1.567,0;-.433,3.2604,0;-4,-2.866,0;
Duplicates	DB15991_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15991_p7.sdf