CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50231_p0 (14363)

Formula C₁₁H₁₆N₄O₄

MW 268.27

InChIKey YLGQIXNQPPIMQK-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -2.1733

PSA 98.82

MR 78.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.05618

PM7_Total_Energy_ev -3493.85316

PM7_Electronic_Energy_ev -22796.93851

PM7_Dipole_Debye 5.8633

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 281.43

PM7_COSMO_Volue_cubic_ang 310.72

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.707536497672012

OPENEYE_Name 4-[3-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

SMILES C1(=O)CN(CC(=O)N1)CCCN2CC(=O)NC(=O)C2

Canonical_SMILES O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1

InChI 1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/f/h12-13H

InChI_3D 1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)

AuxInfo 1/1/N:9,10,11,5,6,7,8,1,2,3,4,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/gE:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;1.7348,0,0;1.7348,7.0252,0;0,7.0252,0;0,1.0051,0;1.7348,1.0051,0;1.7348,6.0201,0;0,6.0201,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,7.5228,0;.8674,1.5126,0;.8674,5.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,7.5264,0;-.8653,7.5264,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,6.1079,0;1.9076,5.5509,0;-.1728,5.5509,0;-.4922,6.1079,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,-.9976,0;.8674,8.0228,0;

Duplicates ChEBI50231_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.sdf

Formula	C₁₁H₁₆N₄O₄
MW	268.27
InChIKey	YLGQIXNQPPIMQK-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-2.1733
PSA	98.82
MR	78.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.05618
PM7_Total_Energy_ev	-3493.85316
PM7_Electronic_Energy_ev	-22796.93851
PM7_Dipole_Debye	5.8633
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	281.43
PM7_COSMO_Volue_cubic_ang	310.72
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.707536497672012
OPENEYE_Name	4-[3-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
SMILES	C1(=O)CN(CC(=O)N1)CCCN2CC(=O)NC(=O)C2
Canonical_SMILES	O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1
InChI	1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/f/h12-13H
InChI_3D	1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)
AuxInfo	1/1/N:9,10,11,5,6,7,8,1,2,3,4,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/gE:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;1.7348,0,0;1.7348,7.0252,0;0,7.0252,0;0,1.0051,0;1.7348,1.0051,0;1.7348,6.0201,0;0,6.0201,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,7.5228,0;.8674,1.5126,0;.8674,5.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,7.5264,0;-.8653,7.5264,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,6.1079,0;1.9076,5.5509,0;-.1728,5.5509,0;-.4922,6.1079,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,-.9976,0;.8674,8.0228,0;
Duplicates	ChEBI50231_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p0.sdf