CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186810_s0 (101299)

Formula C₈H₁₄N₂O₂

MW 170.21

InChIKey ORLDMMKUTCCBSM-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.3031

PSA 58.2

MR 52.2894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.74064

PM7_Total_Energy_ev -2135.74048

PM7_Electronic_Energy_ev -12258.55526

PM7_Dipole_Debye 2.21481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 201.14

PM7_COSMO_Volue_cubic_ang 215.9

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 10.595

PM7_Global_Hardness_ev 5.2975

PM7_Global_Softness_ev 0.18876828692779613

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.324375

PM7_Electrophilicity_ev 2.1174546720151013

OPENEYE_Name (3~{S},6~{R})-3-isopropyl-6-methyl-piperazine-2,5-dione

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

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

InChI 1/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/f/h9-10H

InChI_3D 1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1

AuxInfo 1/1/N:6,7,5,8,3,4,1,2,9,10,11,12/E:(1,2)/F:m/E:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;;;s4s6s7;s2s3;s1s4;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.278,2.3016,0;2.6853,3.5856,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI186810_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.sdf

Formula	C₈H₁₄N₂O₂
MW	170.21
InChIKey	ORLDMMKUTCCBSM-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.3031
PSA	58.2
MR	52.2894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.74064
PM7_Total_Energy_ev	-2135.74048
PM7_Electronic_Energy_ev	-12258.55526
PM7_Dipole_Debye	2.21481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	201.14
PM7_COSMO_Volue_cubic_ang	215.9
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	10.595
PM7_Global_Hardness_ev	5.2975
PM7_Global_Softness_ev	0.18876828692779613
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.324375
PM7_Electrophilicity_ev	2.1174546720151013
OPENEYE_Name	(3~{S},6~{R})-3-isopropyl-6-methyl-piperazine-2,5-dione
SMILES	C1(=O)C(NC(=O)C(N1)C(C)C)C
Canonical_SMILES	C[C@H]1NC(=O)[C@@H](NC1=O)C(C)C
InChI	1/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/f/h9-10H
InChI_3D	1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6+/m1/s1
AuxInfo	1/1/N:6,7,5,8,3,4,1,2,9,10,11,12/E:(1,2)/F:m/E:m/rA:26cCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;;;s4s6s7;s2s3;s1s4;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.278,2.3016,0;2.6853,3.5856,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI186810_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186810_s0.sdf