CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16019 (5341)

Formula C₅H₁₀O

MW 86.13

InChIKey ASUAYTHWZCLXAN-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 3

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 -48.30557

PM7_Total_Energy_ev -1044.36428

PM7_Electronic_Energy_ev -4212.33389

PM7_Dipole_Debye 2.23266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 1.049

PM7_COSMO_Area_square_ang 139.52

PM7_COSMO_Volue_cubic_ang 127.19

PM7_Electron_Affinity_ev -1.049

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.525

PM7_Global_Hardness_ev 5.2625

PM7_Global_Softness_ev 0.19002375296912113

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -1.315625

PM7_Electrophilicity_ev 1.686801163895487

OPENEYE_Name 3-methylbut-2-en-1-ol

SMILES C(=C(C)C)CO

Canonical_SMILES OCC=C(C)C

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

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

AuxInfo 1/0/N:3,4,1,5,2,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:d1;s2;s2;s1;s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;

Duplicates ChEBI16019

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	ASUAYTHWZCLXAN-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	3
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	-48.30557
PM7_Total_Energy_ev	-1044.36428
PM7_Electronic_Energy_ev	-4212.33389
PM7_Dipole_Debye	2.23266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	1.049
PM7_COSMO_Area_square_ang	139.52
PM7_COSMO_Volue_cubic_ang	127.19
PM7_Electron_Affinity_ev	-1.049
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.525
PM7_Global_Hardness_ev	5.2625
PM7_Global_Softness_ev	0.19002375296912113
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-1.315625
PM7_Electrophilicity_ev	1.686801163895487
OPENEYE_Name	3-methylbut-2-en-1-ol
SMILES	C(=C(C)C)CO
Canonical_SMILES	OCC=C(C)C
InChI	1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChI_3D	1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
AuxInfo	1/0/N:3,4,1,5,2,6/E:(1,2)/rA:16nCCCCCOHHHHHHHHHH/rB:d1;s2;s2;s1;s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1,1.7321,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;
Duplicates	ChEBI16019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16019.sdf