CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194965 (108155)

Formula C₅H₁₀O₂

MW 102.13

InChIKey NLQMSBJFLQPLIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.0152

PSA 29.46

MR 26.0218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.41729

PM7_Total_Energy_ev -1338.9176

PM7_Electronic_Energy_ev -5810.78162

PM7_Dipole_Debye 2.32431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev 2.12

PM7_COSMO_Area_square_ang 139.6

PM7_COSMO_Volue_cubic_ang 135.16

PM7_Electron_Affinity_ev -2.12

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 12.07

PM7_Global_Hardness_ev 6.035

PM7_Global_Softness_ev 0.16570008285004142

PM7_Chemical_Potential_ev -3.915

PM7_Electronigativity_ev 3.915

PM7_Back_Donation_Energy_ev -1.50875

PM7_Electrophilicity_ev 1.269861226180613

OPENEYE_Name (3-methyloxetan-3-yl)methanol

SMILES C1C(CO1)(C)CO

Canonical_SMILES OCC1(C)COC1

InChI 1/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3

AuxInfo 1/0/N:4,5,1,2,3,7,6/E:(3,4)/rA:17nCCCCCOOHHHHHHHHHH/rB:;s1s2;s3;s3;s1s2;s5;s1;s1;s2;s2;s4;s4;s4;s5;s5;s7;/rC:.0051,.9999,0;.9999,-.0051,0;;-.0089,-1.75,0;-1.75,.0089,0;1.005,.9948,0;-2.75,.014,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;.4911,-1.7525,0;-.5089,-1.7474,0;-.0115,-2.25,0;-1.7525,-.4911,0;-1.7474,.5089,0;-3.0022,-.4177,0;

Duplicates ChEBI194965

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	NLQMSBJFLQPLIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.0152
PSA	29.46
MR	26.0218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.41729
PM7_Total_Energy_ev	-1338.9176
PM7_Electronic_Energy_ev	-5810.78162
PM7_Dipole_Debye	2.32431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	2.12
PM7_COSMO_Area_square_ang	139.6
PM7_COSMO_Volue_cubic_ang	135.16
PM7_Electron_Affinity_ev	-2.12
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	12.07
PM7_Global_Hardness_ev	6.035
PM7_Global_Softness_ev	0.16570008285004142
PM7_Chemical_Potential_ev	-3.915
PM7_Electronigativity_ev	3.915
PM7_Back_Donation_Energy_ev	-1.50875
PM7_Electrophilicity_ev	1.269861226180613
OPENEYE_Name	(3-methyloxetan-3-yl)methanol
SMILES	C1C(CO1)(C)CO
Canonical_SMILES	OCC1(C)COC1
InChI	1/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
AuxInfo	1/0/N:4,5,1,2,3,7,6/E:(3,4)/rA:17nCCCCCOOHHHHHHHHHH/rB:;s1s2;s3;s3;s1s2;s5;s1;s1;s2;s2;s4;s4;s4;s5;s5;s7;/rC:.0051,.9999,0;.9999,-.0051,0;;-.0089,-1.75,0;-1.75,.0089,0;1.005,.9948,0;-2.75,.014,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;.4911,-1.7525,0;-.5089,-1.7474,0;-.0115,-2.25,0;-1.7525,-.4911,0;-1.7474,.5089,0;-3.0022,-.4177,0;
Duplicates	ChEBI194965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194965.sdf