CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189190 (103441)

Formula C₈H₁₉NO₄

MW 193.24

InChIKey AZTQNKBRCDMZCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP -0.2094

PSA 62.16

MR 47.9976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.90551

PM7_Total_Energy_ev -2604.11881

PM7_Electronic_Energy_ev -16095.4617

PM7_Dipole_Debye 4.74627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 224.06

PM7_COSMO_Volue_cubic_ang 250.41

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 10.467

PM7_Global_Hardness_ev 5.2335

PM7_Global_Softness_ev 0.19107671730199674

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.308375

PM7_Electrophilicity_ev 1.9783175933887456

OPENEYE_Name 2-[1-(dimethoxyamino)-1-methyl-ethyl]propane-1,3-diol

SMILES CC(C)(C(CO)CO)N(OC)OC

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

InChI 1/C8H19NO4/c1-8(2,7(5-10)6-11)9(12-3)13-4/h7,10-11H,5-6H2,1-4H3

InChI_3D 1S/C8H19NO4/c1-8(2,7(5-10)6-11)9(12-3)13-4/h7,10-11H,5-6H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(10,11)(12,13)/rA:32nCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s8;s5;s6;s3s9;s4s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;1,-1,0;3.5,.866,0;3.5,-.866,0;0,1,0;1,2,0;1,1,0;1,0,0;2,0,0;-1,1,0;1,3,0;2.5,.866,0;2.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;.5,-1,0;1,-1.5,0;3.5,1.366,0;3.5,.366,0;4,.866,0;3.5,-1.366,0;3.5,-.366,0;4,-.866,0;0,1.5,0;0,.5,0;.5,2,0;1.5,2,0;1.5,1,0;-1.25,1.433,0;.567,3.25,0;

Duplicates ChEBI189190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.sdf

Formula	C₈H₁₉NO₄
MW	193.24
InChIKey	AZTQNKBRCDMZCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	-0.2094
PSA	62.16
MR	47.9976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.90551
PM7_Total_Energy_ev	-2604.11881
PM7_Electronic_Energy_ev	-16095.4617
PM7_Dipole_Debye	4.74627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	224.06
PM7_COSMO_Volue_cubic_ang	250.41
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	10.467
PM7_Global_Hardness_ev	5.2335
PM7_Global_Softness_ev	0.19107671730199674
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.308375
PM7_Electrophilicity_ev	1.9783175933887456
OPENEYE_Name	2-[1-(dimethoxyamino)-1-methyl-ethyl]propane-1,3-diol
SMILES	CC(C)(C(CO)CO)N(OC)OC
Canonical_SMILES	OCC(C(N(OC)OC)(C)C)CO
InChI	1/C8H19NO4/c1-8(2,7(5-10)6-11)9(12-3)13-4/h7,10-11H,5-6H2,1-4H3
InChI_3D	1S/C8H19NO4/c1-8(2,7(5-10)6-11)9(12-3)13-4/h7,10-11H,5-6H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(10,11)(12,13)/rA:32nCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s2s7;s8;s5;s6;s3s9;s4s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s10;s11;/rC:;1,-1,0;3.5,.866,0;3.5,-.866,0;0,1,0;1,2,0;1,1,0;1,0,0;2,0,0;-1,1,0;1,3,0;2.5,.866,0;2.5,-.866,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;.5,-1,0;1,-1.5,0;3.5,1.366,0;3.5,.366,0;4,.866,0;3.5,-1.366,0;3.5,-.366,0;4,-.866,0;0,1.5,0;0,.5,0;.5,2,0;1.5,2,0;1.5,1,0;-1.25,1.433,0;.567,3.25,0;
Duplicates	ChEBI189190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189190.sdf