CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179696 (95643)

Formula C₅H₁₀O

MW 86.13

InChIKey NEJDKFPXHQRVMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.9449

PSA 20.23

MR 26.8368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.98868

PM7_Total_Energy_ev -1044.30668

PM7_Electronic_Energy_ev -4252.6277

PM7_Dipole_Debye 1.68751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev 1.036

PM7_COSMO_Area_square_ang 138.38

PM7_COSMO_Volue_cubic_ang 126.78

PM7_Electron_Affinity_ev -1.036

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 10.488

PM7_Global_Hardness_ev 5.244

PM7_Global_Softness_ev 0.19069412662090007

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.311

PM7_Electrophilicity_ev 1.688335621662853

OPENEYE_Name (~{E})-2-methylbut-2-en-1-ol

SMILES C(=C(C)CO)C

Canonical_SMILES C/C(=CC)/CO

InChI 1/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3

InChI_3D 1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+

AuxInfo 1/0/N:3,4,1,5,2,6/rA:16nCCCCCOHHHHHHHHHH/rB:w1;s1;s2;s2;s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;

Duplicates ChEBI179696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	NEJDKFPXHQRVMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.9449
PSA	20.23
MR	26.8368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.98868
PM7_Total_Energy_ev	-1044.30668
PM7_Electronic_Energy_ev	-4252.6277
PM7_Dipole_Debye	1.68751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	1.036
PM7_COSMO_Area_square_ang	138.38
PM7_COSMO_Volue_cubic_ang	126.78
PM7_Electron_Affinity_ev	-1.036
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	10.488
PM7_Global_Hardness_ev	5.244
PM7_Global_Softness_ev	0.19069412662090007
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.311
PM7_Electrophilicity_ev	1.688335621662853
OPENEYE_Name	(~{E})-2-methylbut-2-en-1-ol
SMILES	C(=C(C)CO)C
Canonical_SMILES	C/C(=CC)/CO
InChI	1/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3
InChI_3D	1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+
AuxInfo	1/0/N:3,4,1,5,2,6/rA:16nCCCCCOHHHHHHHHHH/rB:w1;s1;s2;s2;s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-3.0311,0;
Duplicates	ChEBI179696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179696.sdf