CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16133 (5413)

Formula C₅H₁₀O

MW 86.13

InChIKey XCIXKGXIYUWCLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

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 0.99

logP 0.9213

PSA 20.23

MR 25.1968

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.50389

PM7_Total_Energy_ev -1044.81884

PM7_Electronic_Energy_ev -4519.63054

PM7_Dipole_Debye 1.83384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev 3.077

PM7_COSMO_Area_square_ang 128.08

PM7_COSMO_Volue_cubic_ang 120.31

PM7_Electron_Affinity_ev -3.077

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 13.514

PM7_Global_Hardness_ev 6.757

PM7_Global_Softness_ev 0.1479946721918011

PM7_Chemical_Potential_ev -3.68

PM7_Electronigativity_ev 3.68

PM7_Back_Donation_Energy_ev -1.68925

PM7_Electrophilicity_ev 1.0021015243451237

OPENEYE_Name cyclopentanol

SMILES C1CCC(C1)O

Canonical_SMILES OC1CCCC1

InChI 1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2

InChI_3D 1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.3114,.5353,0;

Duplicates ChEBI16133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.sdf

Formula	C₅H₁₀O
MW	86.13
InChIKey	XCIXKGXIYUWCLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
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	0.99
logP	0.9213
PSA	20.23
MR	25.1968
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.50389
PM7_Total_Energy_ev	-1044.81884
PM7_Electronic_Energy_ev	-4519.63054
PM7_Dipole_Debye	1.83384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	3.077
PM7_COSMO_Area_square_ang	128.08
PM7_COSMO_Volue_cubic_ang	120.31
PM7_Electron_Affinity_ev	-3.077
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	13.514
PM7_Global_Hardness_ev	6.757
PM7_Global_Softness_ev	0.1479946721918011
PM7_Chemical_Potential_ev	-3.68
PM7_Electronigativity_ev	3.68
PM7_Back_Donation_Energy_ev	-1.68925
PM7_Electrophilicity_ev	1.0021015243451237
OPENEYE_Name	cyclopentanol
SMILES	C1CCC(C1)O
Canonical_SMILES	OC1CCCC1
InChI	1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
InChI_3D	1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:16nCCCCCOHHHHHHHHHH/rB:s1;s1;s2;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-3.3114,.5353,0;
Duplicates	ChEBI16133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16133.sdf