CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179697_s0 (95644)

Formula C₅H₁₀O

MW 86.13

InChIKey JEYLKNVLTAPJAF-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 1

Chiral_Centers 1

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 0.75

logP 0.9433

PSA 20.23

MR 26.8368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.86895

PM7_Total_Energy_ev -1044.34401

PM7_Electronic_Energy_ev -4350.25534

PM7_Dipole_Debye 1.87903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev 0.954

PM7_COSMO_Area_square_ang 137.14

PM7_COSMO_Volue_cubic_ang 128.88

PM7_Electron_Affinity_ev -0.954

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 10.868

PM7_Global_Hardness_ev 5.434

PM7_Global_Softness_ev 0.1840264998159735

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.3585

PM7_Electrophilicity_ev 1.8467427309532574

OPENEYE_Name (2~{R})-3-methylbut-3-en-2-ol

SMILES C=C(C)C(C)O

Canonical_SMILES CC(=C)[C@H](O)C

InChI 1/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3

InChI_3D 1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3/t5-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,6/rA:16cCCCCCOHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;.634,-1.366,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.567,-1.9821,0;2.433,-1.4821,0;2.25,-2.1651,0;1.933,-.616,0;.634,-1.866,0;

Duplicates ChEBI179697_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	JEYLKNVLTAPJAF-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	1
Chiral_Centers	1
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	0.75
logP	0.9433
PSA	20.23
MR	26.8368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.86895
PM7_Total_Energy_ev	-1044.34401
PM7_Electronic_Energy_ev	-4350.25534
PM7_Dipole_Debye	1.87903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	0.954
PM7_COSMO_Area_square_ang	137.14
PM7_COSMO_Volue_cubic_ang	128.88
PM7_Electron_Affinity_ev	-0.954
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	10.868
PM7_Global_Hardness_ev	5.434
PM7_Global_Softness_ev	0.1840264998159735
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.3585
PM7_Electrophilicity_ev	1.8467427309532574
OPENEYE_Name	(2~{R})-3-methylbut-3-en-2-ol
SMILES	C=C(C)C(C)O
Canonical_SMILES	CC(=C)[C@H](O)C
InChI	1/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3
InChI_3D	1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3/t5-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,6/rA:16cCCCCCOHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;.634,-1.366,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.567,-1.9821,0;2.433,-1.4821,0;2.25,-2.1651,0;1.933,-.616,0;.634,-1.866,0;
Duplicates	ChEBI179697_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179697_s0.sdf