CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179698 (95645)

Formula C₅H₁₀O

MW 86.13

InChIKey JKLUVCHKXQJGIG-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 3

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 0.58

logP 0.9449

PSA 20.23

MR 26.8368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.59244

PM7_Total_Energy_ev -1044.11671

PM7_Electronic_Energy_ev -4270.79993

PM7_Dipole_Debye 1.76779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev 0.956

PM7_COSMO_Area_square_ang 138.07

PM7_COSMO_Volue_cubic_ang 127.92

PM7_Electron_Affinity_ev -0.956

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 10.843

PM7_Global_Hardness_ev 5.4215

PM7_Global_Softness_ev 0.18445079774970027

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.355375

PM7_Electrophilicity_ev 1.839038112146085

OPENEYE_Name 2-methylenebutan-1-ol

SMILES C=C(CC)CO

Canonical_SMILES CCC(=C)CO

InChI 1/C5H10O/c1-3-5(2)4-6/h6H,2-4H2,1H3

InChI_3D 1S/C5H10O/c1-3-5(2)4-6/h6H,2-4H2,1H3

AuxInfo 1/0/N:3,1,4,5,2,6/rA:16nCCCCCOHHHHHHHHHH/rB:d1;;s2s3;s2;s5;s1;s1;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;1.933,.616,0;1.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;2.5,-1.7321,0;

Duplicates ChEBI179698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	JKLUVCHKXQJGIG-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	3
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	0.58
logP	0.9449
PSA	20.23
MR	26.8368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.59244
PM7_Total_Energy_ev	-1044.11671
PM7_Electronic_Energy_ev	-4270.79993
PM7_Dipole_Debye	1.76779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	0.956
PM7_COSMO_Area_square_ang	138.07
PM7_COSMO_Volue_cubic_ang	127.92
PM7_Electron_Affinity_ev	-0.956
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	10.843
PM7_Global_Hardness_ev	5.4215
PM7_Global_Softness_ev	0.18445079774970027
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.355375
PM7_Electrophilicity_ev	1.839038112146085
OPENEYE_Name	2-methylenebutan-1-ol
SMILES	C=C(CC)CO
Canonical_SMILES	CCC(=C)CO
InChI	1/C5H10O/c1-3-5(2)4-6/h6H,2-4H2,1H3
InChI_3D	1S/C5H10O/c1-3-5(2)4-6/h6H,2-4H2,1H3
AuxInfo	1/0/N:3,1,4,5,2,6/rA:16nCCCCCOHHHHHHHHHH/rB:d1;;s2s3;s2;s5;s1;s1;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;-.25,-.433,0;-.25,.433,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;1.933,.616,0;1.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;2.5,-1.7321,0;
Duplicates	ChEBI179698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179698.sdf