CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180207_s0 (96105)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey MCCVCDVTCCDPLO-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 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.46

logP 1.8826

PSA 29.46

MR 49.8808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.02801

PM7_Total_Energy_ev -2062.08444

PM7_Electronic_Energy_ev -12374.90717

PM7_Dipole_Debye 3.69303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 219.53

PM7_COSMO_Volue_cubic_ang 235.79

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.338

PM7_Global_Hardness_ev 5.169

PM7_Global_Softness_ev 0.1934610176049526

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.29225

PM7_Electrophilicity_ev 1.821137647514026

OPENEYE_Name (~{Z})-3-[(2~{S})-5,5-dimethyltetrahydrofuran-2-yl]but-2-en-1-ol

SMILES C(=C(C1CCC(O1)(C)C)C)CO

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

InChI 1/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3

InChI_3D 1S/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3/b8-5-/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,3,1,4,10,2,5,6,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s2s3;s4;s2;s6;s6;s1;s5s6;s10;s1;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-2.0108,-.7535,0;-1.9056,.241,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7143,.8292,0;1.8142,1.8173,0;2.9108,.2372,0;-2.9245,-1.1597,0;.5008,1.5426,0;-3.8383,-1.5659,0;-1.6064,-1.0476,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;-3.1276,-.7028,0;-2.7215,-1.6166,0;-4.2427,-1.2717,0;

Duplicates ChEBI180207_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	MCCVCDVTCCDPLO-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	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.46
logP	1.8826
PSA	29.46
MR	49.8808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.02801
PM7_Total_Energy_ev	-2062.08444
PM7_Electronic_Energy_ev	-12374.90717
PM7_Dipole_Debye	3.69303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	219.53
PM7_COSMO_Volue_cubic_ang	235.79
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.338
PM7_Global_Hardness_ev	5.169
PM7_Global_Softness_ev	0.1934610176049526
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.29225
PM7_Electrophilicity_ev	1.821137647514026
OPENEYE_Name	(~{Z})-3-[(2~{S})-5,5-dimethyltetrahydrofuran-2-yl]but-2-en-1-ol
SMILES	C(=C(C1CCC(O1)(C)C)C)CO
Canonical_SMILES	OC/C=C([C@@H]1CCC(O1)(C)C)/C
InChI	1/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3
InChI_3D	1S/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3/b8-5-/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,3,1,4,10,2,5,6,12,11/E:(2,3)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s2s3;s4;s2;s6;s6;s1;s5s6;s10;s1;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-2.0108,-.7535,0;-1.9056,.241,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.7143,.8292,0;1.8142,1.8173,0;2.9108,.2372,0;-2.9245,-1.1597,0;.5008,1.5426,0;-3.8383,-1.5659,0;-1.6064,-1.0476,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;-3.1276,-.7028,0;-2.7215,-1.6166,0;-4.2427,-1.2717,0;
Duplicates	ChEBI180207_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180207_s0.sdf