CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180209_s0 (96106)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey BTHAWHOTHGQIKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

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 1.33

logP 1.6406

PSA 40.46

MR 51.5976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.8131

PM7_Total_Energy_ev -2061.82282

PM7_Electronic_Energy_ev -12048.86575

PM7_Dipole_Debye 0.56779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 227.19

PM7_COSMO_Volue_cubic_ang 245.09

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.241389521087261

OPENEYE_Name (3~{S},5~{E})-2,6-dimethylocta-5,7-diene-2,3-diol

SMILES C=CC(=CCC(C(C)(C)O)O)C

Canonical_SMILES C=C/C(=C/C[C@@H](C(O)(C)C)O)/C

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

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

AuxInfo 1/0/N:1,5,6,7,2,3,8,4,9,10,11,12/E:(3,4)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2w3;s4;;;s3;s8;s6s7s9;s9;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;/rC:;1,0,0;1,1.7321,0;1.5,.866,0;2.5,.866,0;-2,2.7321,0;-3,1.732,0;0,1.7321,0;-1,1.7321,0;-2,1.7321,0;-1,2.7321,0;-2,.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,2.1651,0;2.5,1.366,0;3,.866,0;2.5,.366,0;-1.5,2.7321,0;-2.5,2.732,0;-2,3.2321,0;-3,2.232,0;-3,1.232,0;-3.5,1.732,0;0,2.2321,0;0,1.2321,0;-1,1.2321,0;-.567,2.9821,0;-2.433,.4821,0;

Duplicates ChEBI180209_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	BTHAWHOTHGQIKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
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	1.33
logP	1.6406
PSA	40.46
MR	51.5976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.8131
PM7_Total_Energy_ev	-2061.82282
PM7_Electronic_Energy_ev	-12048.86575
PM7_Dipole_Debye	0.56779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	227.19
PM7_COSMO_Volue_cubic_ang	245.09
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.241389521087261
OPENEYE_Name	(3~{S},5~{E})-2,6-dimethylocta-5,7-diene-2,3-diol
SMILES	C=CC(=CCC(C(C)(C)O)O)C
Canonical_SMILES	C=C/C(=C/C[C@@H](C(O)(C)C)O)/C
InChI	1/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3
InChI_3D	1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
AuxInfo	1/0/N:1,5,6,7,2,3,8,4,9,10,11,12/E:(3,4)/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2w3;s4;;;s3;s8;s6s7s9;s9;s10;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;/rC:;1,0,0;1,1.7321,0;1.5,.866,0;2.5,.866,0;-2,2.7321,0;-3,1.732,0;0,1.7321,0;-1,1.7321,0;-2,1.7321,0;-1,2.7321,0;-2,.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,2.1651,0;2.5,1.366,0;3,.866,0;2.5,.366,0;-1.5,2.7321,0;-2.5,2.732,0;-2,3.2321,0;-3,2.232,0;-3,1.232,0;-3.5,1.732,0;0,2.2321,0;0,1.2321,0;-1,1.2321,0;-.567,2.9821,0;-2.433,.4821,0;
Duplicates	ChEBI180209_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180209_s0.sdf