CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7038_s0 (3223)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey FZRGCIPZQGXDCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 1.0845

PSA 38.69

MR 58.6488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.14379

PM7_Total_Energy_ev -2612.98358

PM7_Electronic_Energy_ev -14480.45776

PM7_Dipole_Debye 1.38805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 258.24

PM7_COSMO_Volue_cubic_ang 257.68

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.9373751248751248

OPENEYE_Name (2~{E},5~{S},9~{R})-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-ol

SMILES C(#CC=C1C=CC2(O1)C(C=CO2)O)C#CC

Canonical_SMILES CC#CC#C/C=C/1C=C[C@@]2(O1)OC=C[C@H]2O

InChI 1/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3

InChI_3D 1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+/t12-,13+/m1/s1

AuxInfo 1/0/N:13,4,2,1,3,10,5,7,6,8,9,11,12,16,14,15/rA:26cCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;t1;t2;;d5;;d7;s5;s3w9;s7;s6s11;s4;s8s12;s9s12;s11;s5;s6;s7;s8;s10;s11;s13;s13;s13;s16;/rC:-5.713,-.7613,0;-6.6245,-.35,0;-4.8015,-1.1726,0;-7.5361,.0613,0;-3.073,0,0;-2.1203,.3042,0;;.0051,-1.0001,0;-3.0781,-1.0001,0;-3.89,-1.5839,0;-.9527,.3042,0;-1.5365,-.5078,0;-8.4476,.4726,0;-.9445,-1.3138,0;-2.1285,-1.3138,0;-.5506,1.2198,0;-3.476,.2959,0;-1.9634,.7789,0;.403,.2959,0;.4111,-1.292,0;-3.8403,-2.0814,0;-1.387,.552,0;-8.2419,.9284,0;-8.6532,.0169,0;-8.9033,.6783,0;-.0536,1.2746,0;

Duplicates ChEBI7038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	FZRGCIPZQGXDCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	1.0845
PSA	38.69
MR	58.6488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.14379
PM7_Total_Energy_ev	-2612.98358
PM7_Electronic_Energy_ev	-14480.45776
PM7_Dipole_Debye	1.38805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	258.24
PM7_COSMO_Volue_cubic_ang	257.68
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.9373751248751248
OPENEYE_Name	(2~{E},5~{S},9~{R})-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-ol
SMILES	C(#CC=C1C=CC2(O1)C(C=CO2)O)C#CC
Canonical_SMILES	CC#CC#C/C=C/1C=C[C@@]2(O1)OC=C[C@H]2O
InChI	1/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3
InChI_3D	1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+/t12-,13+/m1/s1
AuxInfo	1/0/N:13,4,2,1,3,10,5,7,6,8,9,11,12,16,14,15/rA:26cCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:s1;t1;t2;;d5;;d7;s5;s3w9;s7;s6s11;s4;s8s12;s9s12;s11;s5;s6;s7;s8;s10;s11;s13;s13;s13;s16;/rC:-5.713,-.7613,0;-6.6245,-.35,0;-4.8015,-1.1726,0;-7.5361,.0613,0;-3.073,0,0;-2.1203,.3042,0;;.0051,-1.0001,0;-3.0781,-1.0001,0;-3.89,-1.5839,0;-.9527,.3042,0;-1.5365,-.5078,0;-8.4476,.4726,0;-.9445,-1.3138,0;-2.1285,-1.3138,0;-.5506,1.2198,0;-3.476,.2959,0;-1.9634,.7789,0;.403,.2959,0;.4111,-1.292,0;-3.8403,-2.0814,0;-1.387,.552,0;-8.2419,.9284,0;-8.6532,.0169,0;-8.9033,.6783,0;-.0536,1.2746,0;
Duplicates	ChEBI7038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7038_s0.sdf