CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180226_s0 (96121)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey VUEGXHXUMOZKKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7385

PSA 29.46

MR 49.8808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.08031

PM7_Total_Energy_ev -2061.81634

PM7_Electronic_Energy_ev -12560.25101

PM7_Dipole_Debye 2.24869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev 1.098

PM7_COSMO_Area_square_ang 217.97

PM7_COSMO_Volue_cubic_ang 238.74

PM7_Electron_Affinity_ev -1.098

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 10.9

PM7_Global_Hardness_ev 5.45

PM7_Global_Softness_ev 0.1834862385321101

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.3625

PM7_Electrophilicity_ev 1.737605871559633

OPENEYE_Name (2~{R})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propan-1-ol

SMILES C=CC1(CCC(O1)C(C)CO)C

Canonical_SMILES OC[C@H]([C@@H]1CC[C@](O1)(C)C=C)C

InChI 1/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3

InChI_3D 1S/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3/t8-,9+,10+/m1/s1

AuxInfo 1/0/N:1,8,7,2,3,4,9,10,5,6,12,11/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s2s4;s6;;;s5s8s9;s5s6;s9;s1;s1;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:1.6908,3.333,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-2.8194,-.1652,0;-2.3118,1.1548,0;-1.9056,.241,0;.5008,1.5426,0;-2.718,2.0685,0;1.9413,3.7657,0;1.1908,3.3335,0;2.6899,2.4659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-3.0225,.2917,0;-2.6163,-.6221,0;-3.2763,-.3683,0;-1.8549,1.3579,0;-2.7687,.9517,0;-1.7025,-.2159,0;-2.4239,2.4729,0;

Duplicates ChEBI180226_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	VUEGXHXUMOZKKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7385
PSA	29.46
MR	49.8808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.08031
PM7_Total_Energy_ev	-2061.81634
PM7_Electronic_Energy_ev	-12560.25101
PM7_Dipole_Debye	2.24869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	1.098
PM7_COSMO_Area_square_ang	217.97
PM7_COSMO_Volue_cubic_ang	238.74
PM7_Electron_Affinity_ev	-1.098
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	10.9
PM7_Global_Hardness_ev	5.45
PM7_Global_Softness_ev	0.1834862385321101
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.3625
PM7_Electrophilicity_ev	1.737605871559633
OPENEYE_Name	(2~{R})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propan-1-ol
SMILES	C=CC1(CCC(O1)C(C)CO)C
Canonical_SMILES	OC[C@H]([C@@H]1CC[C@](O1)(C)C=C)C
InChI	1/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3
InChI_3D	1S/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3/t8-,9+,10+/m1/s1
AuxInfo	1/0/N:1,8,7,2,3,4,9,10,5,6,12,11/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;s2s4;s6;;;s5s8s9;s5s6;s9;s1;s1;s2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:1.6908,3.333,0;2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-2.8194,-.1652,0;-2.3118,1.1548,0;-1.9056,.241,0;.5008,1.5426,0;-2.718,2.0685,0;1.9413,3.7657,0;1.1908,3.3335,0;2.6899,2.4659,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-3.0225,.2917,0;-2.6163,-.6221,0;-3.2763,-.3683,0;-1.8549,1.3579,0;-2.7687,.9517,0;-1.7025,-.2159,0;-2.4239,2.4729,0;
Duplicates	ChEBI180226_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180226_s0.sdf