CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03703 (3988)

Formula C₆H₁₂O

MW 100.16

InChIKey HPXRVTGHNJAIIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 19

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 1.48

logP 1.3114

PSA 20.23

MR 30.0038

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.47989

PM7_Total_Energy_ev -1194.98671

PM7_Electronic_Energy_ev -5667.99951

PM7_Dipole_Debye 1.99695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.372

PM7_LUMO_Energy_ev 2.901

PM7_COSMO_Area_square_ang 142.94

PM7_COSMO_Volue_cubic_ang 139.78

PM7_Electron_Affinity_ev -2.901

PM7_Ionization_Energy_ev 10.372

PM7_Energy_Gap_ev 13.273

PM7_Global_Hardness_ev 6.6365

PM7_Global_Softness_ev 0.150681835304754

PM7_Chemical_Potential_ev -3.7355

PM7_Electronigativity_ev 3.7355

PM7_Back_Donation_Energy_ev -1.659125

PM7_Electrophilicity_ev 1.051304170119792

OPENEYE_Name cyclohexanol

SMILES C1CCC(CC1)O

Canonical_SMILES OC1CCCCC1

InChI 1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

InChI_3D 1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;

Duplicates DB03703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.sdf

Formula	C₆H₁₂O
MW	100.16
InChIKey	HPXRVTGHNJAIIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	19
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	1.48
logP	1.3114
PSA	20.23
MR	30.0038
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.47989
PM7_Total_Energy_ev	-1194.98671
PM7_Electronic_Energy_ev	-5667.99951
PM7_Dipole_Debye	1.99695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.372
PM7_LUMO_Energy_ev	2.901
PM7_COSMO_Area_square_ang	142.94
PM7_COSMO_Volue_cubic_ang	139.78
PM7_Electron_Affinity_ev	-2.901
PM7_Ionization_Energy_ev	10.372
PM7_Energy_Gap_ev	13.273
PM7_Global_Hardness_ev	6.6365
PM7_Global_Softness_ev	0.150681835304754
PM7_Chemical_Potential_ev	-3.7355
PM7_Electronigativity_ev	3.7355
PM7_Back_Donation_Energy_ev	-1.659125
PM7_Electrophilicity_ev	1.051304170119792
OPENEYE_Name	cyclohexanol
SMILES	C1CCC(CC1)O
Canonical_SMILES	OC1CCCCC1
InChI	1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChI_3D	1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:19nCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9574,3.8189,0;
Duplicates	DB03703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03703.sdf