CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08007 (7521)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey KGFDIRSBGRVEFZ-OYTYBXLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.7131

PSA 98.66

MR 59.762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.36408

PM7_Total_Energy_ev -3094.16141

PM7_Electronic_Energy_ev -18091.73108

PM7_Dipole_Debye 2.87401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 271.19

PM7_COSMO_Volue_cubic_ang 282.45

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 2.577590491785676

OPENEYE_Name (2~{R})-3-(benzylcarbamoylamino)-2-hydroxy-propanoic acid

SMILES c1ccc(cc1)CNC(=O)NCC(C(=O)O)O

Canonical_SMILES O[C@@H](C(=O)O)CNC(=O)NCc1ccccc1

InChI 1/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/f/h12-13,15H

InChI_3D 1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,13,17,14,16,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,11,7,8,12,13,17,16,14,15/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s7s10;s8s9;s8s10;d7;d8;s7;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,6.5104,0;1.7321,4.0104,0;3.4641,8.0104,0;3.0981,5.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;-.433,4.2604,0;.433,5.7604,0;3.8971,8.2604,0;3.5981,5.6444,0;

Duplicates DB08007

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	KGFDIRSBGRVEFZ-OYTYBXLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.7131
PSA	98.66
MR	59.762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.36408
PM7_Total_Energy_ev	-3094.16141
PM7_Electronic_Energy_ev	-18091.73108
PM7_Dipole_Debye	2.87401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	271.19
PM7_COSMO_Volue_cubic_ang	282.45
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	2.577590491785676
OPENEYE_Name	(2~{R})-3-(benzylcarbamoylamino)-2-hydroxy-propanoic acid
SMILES	c1ccc(cc1)CNC(=O)NCC(C(=O)O)O
Canonical_SMILES	O[C@@H](C(=O)O)CNC(=O)NCc1ccccc1
InChI	1/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/f/h12-13,15H
InChI_3D	1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,13,17,14,16,15/E:(2,3)(4,5)(15,16)/F:1,2,3,4,5,9,10,6,11,7,8,12,13,17,16,14,15/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;;s7s10;s8s9;s8s10;d7;d8;s7;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,7.0104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,6.5104,0;1.7321,4.0104,0;3.4641,8.0104,0;3.0981,5.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;-.433,4.2604,0;.433,5.7604,0;3.8971,8.2604,0;3.5981,5.6444,0;
Duplicates	DB08007
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08007.sdf