CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180611_m1_s0 (96410)

Formula C₆H₁₄O₃

MW 134.17

InChIKey BNHGVULTSGNVIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 0.3778

PSA 38.69

MR 34.2878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.99661

PM7_Total_Energy_ev -1811.9194

PM7_Electronic_Energy_ev -8622.08066

PM7_Dipole_Debye 2.05859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev 2.176

PM7_COSMO_Area_square_ang 189.97

PM7_COSMO_Volue_cubic_ang 178.36

PM7_Electron_Affinity_ev -2.176

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 11.947

PM7_Global_Hardness_ev 5.9735

PM7_Global_Softness_ev 0.16740604335816522

PM7_Chemical_Potential_ev -3.7975

PM7_Electronigativity_ev 3.7975

PM7_Back_Donation_Energy_ev -1.493375

PM7_Electrophilicity_ev 1.2070817987779359

OPENEYE_Name (1~{S})-1-(2-ethoxyethoxy)ethanol

SMILES CCOCCOC(C)O

Canonical_SMILES CCOCCO[C@H](O)C

InChI 1/C6H14O3/c1-3-8-4-5-9-6(2)7/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C6H14O3/c1-3-8-4-5-9-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s6;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;1,6,0;0,1,0;0,3,0;0,4,0;0,6,0;0,7,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,6.5,0;1.5,6,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;-.5,6,0;-.433,7.25,0;

Duplicates ChEBI180611_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.sdf

Formula	C₆H₁₄O₃
MW	134.17
InChIKey	BNHGVULTSGNVIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	0.3778
PSA	38.69
MR	34.2878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.99661
PM7_Total_Energy_ev	-1811.9194
PM7_Electronic_Energy_ev	-8622.08066
PM7_Dipole_Debye	2.05859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	2.176
PM7_COSMO_Area_square_ang	189.97
PM7_COSMO_Volue_cubic_ang	178.36
PM7_Electron_Affinity_ev	-2.176
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	11.947
PM7_Global_Hardness_ev	5.9735
PM7_Global_Softness_ev	0.16740604335816522
PM7_Chemical_Potential_ev	-3.7975
PM7_Electronigativity_ev	3.7975
PM7_Back_Donation_Energy_ev	-1.493375
PM7_Electrophilicity_ev	1.2070817987779359
OPENEYE_Name	(1~{S})-1-(2-ethoxyethoxy)ethanol
SMILES	CCOCCOC(C)O
Canonical_SMILES	CCOCCO[C@H](O)C
InChI	1/C6H14O3/c1-3-8-4-5-9-6(2)7/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C6H14O3/c1-3-8-4-5-9-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:23cCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s6;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;1,6,0;0,1,0;0,3,0;0,4,0;0,6,0;0,7,0;0,2,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,5.5,0;1,6.5,0;1.5,6,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;-.5,6,0;-.433,7.25,0;
Duplicates	ChEBI180611_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180611_m1_s0.sdf