CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4312 (1688)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey NOQGZXFMHARMLW-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -0.1651

PSA 69.64

MR 38.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.81202

PM7_Total_Energy_ev -2157.26322

PM7_Electronic_Energy_ev -10530.36053

PM7_Dipole_Debye 4.01206

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 202.56

PM7_COSMO_Volue_cubic_ang 199.34

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 10.123

PM7_Global_Hardness_ev 5.0615

PM7_Global_Softness_ev 0.19756989034871086

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.265375

PM7_Electrophilicity_ev 1.899026005136817

OPENEYE_Name 4-(2,2-dimethylhydrazino)-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)NN(C)C

Canonical_SMILES CN(NC(=O)CCC(=O)O)C

InChI 1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/f/h7,10H

InChI_3D 1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(1,2)(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/E:(1,2)/rA:23nCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s3s4s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s11;/rC:;-1.5,-2.5981,0;-2,0,0;-2,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates ChEBI4312

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	NOQGZXFMHARMLW-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-0.1651
PSA	69.64
MR	38.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.81202
PM7_Total_Energy_ev	-2157.26322
PM7_Electronic_Energy_ev	-10530.36053
PM7_Dipole_Debye	4.01206
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	202.56
PM7_COSMO_Volue_cubic_ang	199.34
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	10.123
PM7_Global_Hardness_ev	5.0615
PM7_Global_Softness_ev	0.19756989034871086
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.265375
PM7_Electrophilicity_ev	1.899026005136817
OPENEYE_Name	4-(2,2-dimethylhydrazino)-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)NN(C)C
Canonical_SMILES	CN(NC(=O)CCC(=O)O)C
InChI	1/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/f/h7,10H
InChI_3D	1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(1,2)(10,11)/F:3,4,5,6,1,2,7,8,9,11,10/E:(1,2)/rA:23nCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s3s4s7;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s11;/rC:;-1.5,-2.5981,0;-2,0,0;-2,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.433,.25,0;-1.567,-.25,0;-2.25,-.433,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	ChEBI4312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4312.sdf