CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00380_p0 (371)

Formula C₁₁H₁₆N₄O₄

MW 268.27

InChIKey BMKDZUISNHGIBY-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 -2.26

logP -2.1749

PSA 98.82

MR 78.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.39197

PM7_Total_Energy_ev -3493.9539

PM7_Electronic_Energy_ev -22708.1217

PM7_Dipole_Debye 0.96967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 281.02

PM7_COSMO_Volue_cubic_ang 307.55

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 2.8461236501079914

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

SMILES C1(=O)CN(CC(=O)N1)CC(C)N2CC(=O)NC(=O)C2

Canonical_SMILES O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C

InChI 1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/f/h12-13H

InChI_3D 1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1

AuxInfo 1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,14,15,16,17,18,19/E:(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:;1.7348,0,0;1.7348,6.7752,0;0,6.7752,0;0,1.0051,0;1.7348,1.0051,0;1.7348,5.7701,0;0,5.7701,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,7.2728,0;.8674,1.5126,0;.8674,5.2626,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,7.2764,0;-.8653,7.2764,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,5.8579,0;1.9076,5.3009,0;-.1728,5.3009,0;-.4922,5.8579,0;-.1326,4.0126,0;-.6326,3.5126,0;-.1326,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.8674,-.9976,0;.8674,7.7728,0;

Duplicates DB00380_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.sdf

Formula	C₁₁H₁₆N₄O₄
MW	268.27
InChIKey	BMKDZUISNHGIBY-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	-2.26
logP	-2.1749
PSA	98.82
MR	78.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.39197
PM7_Total_Energy_ev	-3493.9539
PM7_Electronic_Energy_ev	-22708.1217
PM7_Dipole_Debye	0.96967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	281.02
PM7_COSMO_Volue_cubic_ang	307.55
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	2.8461236501079914
OPENEYE_Name	4-[(2~{S})-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
SMILES	C1(=O)CN(CC(=O)N1)CC(C)N2CC(=O)NC(=O)C2
Canonical_SMILES	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C
InChI	1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/f/h12-13H
InChI_3D	1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1
AuxInfo	1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,14,15,16,17,18,19/E:(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;/rC:;1.7348,0,0;1.7348,6.7752,0;0,6.7752,0;0,1.0051,0;1.7348,1.0051,0;1.7348,5.7701,0;0,5.7701,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,7.2728,0;.8674,1.5126,0;.8674,5.2626,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,7.2764,0;-.8653,7.2764,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,5.8579,0;1.9076,5.3009,0;-.1728,5.3009,0;-.4922,5.8579,0;-.1326,4.0126,0;-.6326,3.5126,0;-.1326,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.8674,-.9976,0;.8674,7.7728,0;
Duplicates	DB00380_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p0.sdf