CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14940 (12130)

Formula C₇H₁₀N₂O₄

MW 186.17

InChIKey RVLCUCVJZVRNDC-QJJCGLHRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -0.8782

PSA 95.5

MR 49.2542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.54391

PM7_Total_Energy_ev -2549.53404

PM7_Electronic_Energy_ev -13388.57098

PM7_Dipole_Debye 1.37992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.216

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 202.27

PM7_COSMO_Volue_cubic_ang 207.24

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 10.216

PM7_Energy_Gap_ev 10.471

PM7_Global_Hardness_ev 5.2355

PM7_Global_Softness_ev 0.19100372457262918

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.308875

PM7_Electrophilicity_ev 2.3689600085951676

OPENEYE_Name 2-[(2~{S},5~{S})-5-methyl-3,6-dioxo-piperazin-2-yl]acetic acid

SMILES C1(=O)C(NC(=O)C(N1)CC(=O)O)C

Canonical_SMILES C[C@@H]1NC(=O)[C@@H](NC1=O)CC(=O)O

InChI 1/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/f/h8-10H

InChI_3D 1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1

AuxInfo 1/1/N:6,7,4,5,3,1,2,8,9,12,13,10,11/E:(10,11)/F:6,7,4,5,3,1,2,8,9,13,12,10,11/rA:23cCCCCCCCNNOOOOHHHHHHHHHH/rB:;;s1;s2;s4;s3s5;s2s4;s1s5;d1;d2;d3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:0,1.0051,0;1.7348,0,0;2.6853,3.5856,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;3.6708,3.7555,0;2.0455,4.3541,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;2.8089,2.4744,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;2.2183,4.8233,0;

Duplicates DB14940

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.sdf

Formula	C₇H₁₀N₂O₄
MW	186.17
InChIKey	RVLCUCVJZVRNDC-QJJCGLHRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-0.8782
PSA	95.5
MR	49.2542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.54391
PM7_Total_Energy_ev	-2549.53404
PM7_Electronic_Energy_ev	-13388.57098
PM7_Dipole_Debye	1.37992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.216
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	202.27
PM7_COSMO_Volue_cubic_ang	207.24
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	10.216
PM7_Energy_Gap_ev	10.471
PM7_Global_Hardness_ev	5.2355
PM7_Global_Softness_ev	0.19100372457262918
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.308875
PM7_Electrophilicity_ev	2.3689600085951676
OPENEYE_Name	2-[(2~{S},5~{S})-5-methyl-3,6-dioxo-piperazin-2-yl]acetic acid
SMILES	C1(=O)C(NC(=O)C(N1)CC(=O)O)C
Canonical_SMILES	C[C@@H]1NC(=O)[C@@H](NC1=O)CC(=O)O
InChI	1/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/f/h8-10H
InChI_3D	1S/C7H10N2O4/c1-3-6(12)9-4(2-5(10)11)7(13)8-3/h3-4H,2H2,1H3,(H,8,13)(H,9,12)(H,10,11)/t3-,4-/m0/s1
AuxInfo	1/1/N:6,7,4,5,3,1,2,8,9,12,13,10,11/E:(10,11)/F:6,7,4,5,3,1,2,8,9,13,12,10,11/rA:23cCCCCCCCNNOOOOHHHHHHHHHH/rB:;;s1;s2;s4;s3s5;s2s4;s1s5;d1;d2;d3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s13;/rC:0,1.0051,0;1.7348,0,0;2.6853,3.5856,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;3.6708,3.7555,0;2.0455,4.3541,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;2.8089,2.4744,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;2.2183,4.8233,0;
Duplicates	DB14940
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14940.sdf