CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41250_p0 (13008)

Formula C₈H₁₉NO₅

MW 209.24

InChIKey OWMVSZAMULFTJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP -3.0113

PSA 104.39

MR 49.313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.0419

PM7_Total_Energy_ev -2900.72443

PM7_Electronic_Energy_ev -17618.54318

PM7_Dipole_Debye 1.96848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev 1.525

PM7_COSMO_Area_square_ang 235.95

PM7_COSMO_Volue_cubic_ang 263.13

PM7_Electron_Affinity_ev -1.525

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 10.54

PM7_Global_Hardness_ev 5.27

PM7_Global_Softness_ev 0.18975332068311196

PM7_Chemical_Potential_ev -3.745

PM7_Electronigativity_ev 3.745

PM7_Back_Donation_Energy_ev -1.3175

PM7_Electrophilicity_ev 1.330647533206831

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

SMILES C(CO)N(CCO)C(CO)(CO)CO

Canonical_SMILES OCCN(C(CO)(CO)CO)CCO

InChI 1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

InChI_3D 1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7)(10,11)(12,13,14)/rA:33nCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5s6s7;s1s2s8;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-.634,1.366,0;-2.366,.366,0;-1.5,.866,0;-1,0,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;.2321,1.866,0;-3.2321,-.134,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;-.884,1.799,0;-.384,.933,0;-2.116,-.067,0;-2.616,.799,0;2.25,.433,0;-2.25,-3.0311,0;-3,2.5981,0;.2321,2.366,0;-3.2321,-.634,0;

Duplicates ChEBI41250_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.sdf

Formula	C₈H₁₉NO₅
MW	209.24
InChIKey	OWMVSZAMULFTJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	-3.0113
PSA	104.39
MR	49.313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.0419
PM7_Total_Energy_ev	-2900.72443
PM7_Electronic_Energy_ev	-17618.54318
PM7_Dipole_Debye	1.96848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	1.525
PM7_COSMO_Area_square_ang	235.95
PM7_COSMO_Volue_cubic_ang	263.13
PM7_Electron_Affinity_ev	-1.525
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	10.54
PM7_Global_Hardness_ev	5.27
PM7_Global_Softness_ev	0.18975332068311196
PM7_Chemical_Potential_ev	-3.745
PM7_Electronigativity_ev	3.745
PM7_Back_Donation_Energy_ev	-1.3175
PM7_Electrophilicity_ev	1.330647533206831
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILES	C(CO)N(CCO)C(CO)(CO)CO
Canonical_SMILES	OCCN(C(CO)(CO)CO)CCO
InChI	1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
InChI_3D	1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7)(10,11)(12,13,14)/rA:33nCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5s6s7;s1s2s8;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-.634,1.366,0;-2.366,.366,0;-1.5,.866,0;-1,0,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;.2321,1.866,0;-3.2321,-.134,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;-.884,1.799,0;-.384,.933,0;-2.116,-.067,0;-2.616,.799,0;2.25,.433,0;-2.25,-3.0311,0;-3,2.5981,0;.2321,2.366,0;-3.2321,-.634,0;
Duplicates	ChEBI41250_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p0.sdf