CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179532_s0 (95506)

Formula C₆H₁₄O₂

MW 118.18

InChIKey AMOCOBXCNIBDMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.3857

PSA 40.46

MR 33.2796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.01647

PM7_Total_Energy_ev -1517.05953

PM7_Electronic_Energy_ev -7259.57464

PM7_Dipole_Debye 2.50032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.415

PM7_LUMO_Energy_ev 2.643

PM7_COSMO_Area_square_ang 170.29

PM7_COSMO_Volue_cubic_ang 170.59

PM7_Electron_Affinity_ev -2.643

PM7_Ionization_Energy_ev 10.415

PM7_Energy_Gap_ev 13.058

PM7_Global_Hardness_ev 6.529

PM7_Global_Softness_ev 0.1531628120692296

PM7_Chemical_Potential_ev -3.886

PM7_Electronigativity_ev 3.886

PM7_Back_Donation_Energy_ev -1.63225

PM7_Electrophilicity_ev 1.156455506203094

OPENEYE_Name (2~{S})-4-methylpentane-1,2-diol

SMILES CC(C)CC(CO)O

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

InChI 1/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;1,1,0;0,2,0;0,4,0;0,1,0;0,3,0;0,5,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;-.5,1,0;.5,3,0;-.433,5.25,0;-1.25,2.567,0;

Duplicates ChEBI179532_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.sdf

Formula	C₆H₁₄O₂
MW	118.18
InChIKey	AMOCOBXCNIBDMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.3857
PSA	40.46
MR	33.2796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.01647
PM7_Total_Energy_ev	-1517.05953
PM7_Electronic_Energy_ev	-7259.57464
PM7_Dipole_Debye	2.50032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.415
PM7_LUMO_Energy_ev	2.643
PM7_COSMO_Area_square_ang	170.29
PM7_COSMO_Volue_cubic_ang	170.59
PM7_Electron_Affinity_ev	-2.643
PM7_Ionization_Energy_ev	10.415
PM7_Energy_Gap_ev	13.058
PM7_Global_Hardness_ev	6.529
PM7_Global_Softness_ev	0.1531628120692296
PM7_Chemical_Potential_ev	-3.886
PM7_Electronigativity_ev	3.886
PM7_Back_Donation_Energy_ev	-1.63225
PM7_Electrophilicity_ev	1.156455506203094
OPENEYE_Name	(2~{S})-4-methylpentane-1,2-diol
SMILES	CC(C)CC(CO)O
Canonical_SMILES	OC[C@H](CC(C)C)O
InChI	1/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)/rA:22cCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1s2s3;s3s4;s4;s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;1,1,0;0,2,0;0,4,0;0,1,0;0,3,0;0,5,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,4,0;.5,4,0;-.5,1,0;.5,3,0;-.433,5.25,0;-1.25,2.567,0;
Duplicates	ChEBI179532_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179532_s0.sdf