CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179993_s0 (95909)

Formula C₇H₁₄O₂

MW 130.19

InChIKey NWXXKKDLGZLEGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.4038

PSA 18.46

MR 35.819

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.9584

PM7_Total_Energy_ev -1639.71679

PM7_Electronic_Energy_ev -8517.07513

PM7_Dipole_Debye 1.09447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev 1.937

PM7_COSMO_Area_square_ang 176.82

PM7_COSMO_Volue_cubic_ang 176.32

PM7_Electron_Affinity_ev -1.937

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 11.791

PM7_Global_Hardness_ev 5.8955

PM7_Global_Softness_ev 0.16962089729454669

PM7_Chemical_Potential_ev -3.9585

PM7_Electronigativity_ev 3.9585

PM7_Back_Donation_Energy_ev -1.473875

PM7_Electrophilicity_ev 1.3289561742006615

OPENEYE_Name (2~{R},4~{R})-2-isopropyl-4-methyl-1,3-dioxolane

SMILES C1C(OC(O1)C(C)C)C

Canonical_SMILES C[C@@H]1CO[C@H](O1)C(C)C

InChI 1/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3

InChI_3D 1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3/t6-,7-/m1/s1

AuxInfo 1/0/N:5,6,4,1,7,2,3,8,9/E:(1,2)/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s2;;;s3s5s6;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;1.3241,2.9674,0;3.0551,1.9657,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.0737,2.5347,0;1.5745,3.4002,0;.8913,3.2179,0;2.8047,1.5329,0;3.3056,2.3985,0;3.4879,1.7153,0;2.4401,2.8993,0;

Duplicates ChEBI179993_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	NWXXKKDLGZLEGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.4038
PSA	18.46
MR	35.819
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.9584
PM7_Total_Energy_ev	-1639.71679
PM7_Electronic_Energy_ev	-8517.07513
PM7_Dipole_Debye	1.09447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	1.937
PM7_COSMO_Area_square_ang	176.82
PM7_COSMO_Volue_cubic_ang	176.32
PM7_Electron_Affinity_ev	-1.937
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	11.791
PM7_Global_Hardness_ev	5.8955
PM7_Global_Softness_ev	0.16962089729454669
PM7_Chemical_Potential_ev	-3.9585
PM7_Electronigativity_ev	3.9585
PM7_Back_Donation_Energy_ev	-1.473875
PM7_Electrophilicity_ev	1.3289561742006615
OPENEYE_Name	(2~{R},4~{R})-2-isopropyl-4-methyl-1,3-dioxolane
SMILES	C1C(OC(O1)C(C)C)C
Canonical_SMILES	C[C@@H]1CO[C@H](O1)C(C)C
InChI	1/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3
InChI_3D	1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3/t6-,7-/m1/s1
AuxInfo	1/0/N:5,6,4,1,7,2,3,8,9/E:(1,2)/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;s2;;;s3s5s6;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;1.3241,2.9674,0;3.0551,1.9657,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.0737,2.5347,0;1.5745,3.4002,0;.8913,3.2179,0;2.8047,1.5329,0;3.3056,2.3985,0;3.4879,1.7153,0;2.4401,2.8993,0;
Duplicates	ChEBI179993_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179993_s0.sdf