CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188577_p0 (102882)

Formula C₆H₁₆N₂O₄

MW 180.2

InChIKey OXDKAXXEUVVJIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.71

logP -2.2488

PSA 132.96

MR 41.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.84185

PM7_Total_Energy_ev -2505.89056

PM7_Electronic_Energy_ev -14464.13677

PM7_Dipole_Debye 2.53512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev 1.943

PM7_COSMO_Area_square_ang 196.78

PM7_COSMO_Volue_cubic_ang 216.94

PM7_Electron_Affinity_ev -1.943

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 11.58

PM7_Global_Hardness_ev 5.79

PM7_Global_Softness_ev 0.17271157167530224

PM7_Chemical_Potential_ev -3.847

PM7_Electronigativity_ev 3.847

PM7_Back_Donation_Energy_ev -1.4475

PM7_Electrophilicity_ev 1.2780145941278065

OPENEYE_Name 2,3-diamino-2,3-bis(hydroxymethyl)butane-1,4-diol

SMILES C(C(CO)(C(CO)(CO)N)N)O

Canonical_SMILES OCC(C(CO)(CO)N)(CO)N

InChI 1/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2

InChI_3D 1S/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/rA:28nCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;1,-1,0;2,1,0;0,1,0;1,0,0;1,1,0;2,0,0;1,2,0;-1,0,0;1,-2,0;3,1,0;-1,1,0;0,-.5,0;0,.5,0;.5,-1,0;1.5,-1,0;2,.5,0;2,1.5,0;0,1.5,0;0,.5,0;2.25,-.433,0;2.25,.433,0;.567,2.25,0;1.433,2.25,0;-1.25,-.433,0;.567,-2.25,0;3.25,.567,0;-1.25,1.433,0;

Duplicates ChEBI188577_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.sdf

Formula	C₆H₁₆N₂O₄
MW	180.2
InChIKey	OXDKAXXEUVVJIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.71
logP	-2.2488
PSA	132.96
MR	41.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.84185
PM7_Total_Energy_ev	-2505.89056
PM7_Electronic_Energy_ev	-14464.13677
PM7_Dipole_Debye	2.53512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	1.943
PM7_COSMO_Area_square_ang	196.78
PM7_COSMO_Volue_cubic_ang	216.94
PM7_Electron_Affinity_ev	-1.943
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	11.58
PM7_Global_Hardness_ev	5.79
PM7_Global_Softness_ev	0.17271157167530224
PM7_Chemical_Potential_ev	-3.847
PM7_Electronigativity_ev	3.847
PM7_Back_Donation_Energy_ev	-1.4475
PM7_Electrophilicity_ev	1.2780145941278065
OPENEYE_Name	2,3-diamino-2,3-bis(hydroxymethyl)butane-1,4-diol
SMILES	C(C(CO)(C(CO)(CO)N)N)O
Canonical_SMILES	OCC(C(CO)(CO)N)(CO)N
InChI	1/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2
InChI_3D	1S/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/rA:28nCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;1,-1,0;2,1,0;0,1,0;1,0,0;1,1,0;2,0,0;1,2,0;-1,0,0;1,-2,0;3,1,0;-1,1,0;0,-.5,0;0,.5,0;.5,-1,0;1.5,-1,0;2,.5,0;2,1.5,0;0,1.5,0;0,.5,0;2.25,-.433,0;2.25,.433,0;.567,2.25,0;1.433,2.25,0;-1.25,-.433,0;.567,-2.25,0;3.25,.567,0;-1.25,1.433,0;
Duplicates	ChEBI188577_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p0.sdf