CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184899_s0 (99585)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey ICORPYQPLLHFNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP -1.951

PSA 80.92

MR 49.3172

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.71057

PM7_Total_Energy_ev -2540.70904

PM7_Electronic_Energy_ev -12531.54005

PM7_Dipole_Debye 4.29742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 244.84

PM7_COSMO_Volue_cubic_ang 236.88

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 2.853482788798133

OPENEYE_Name (2~{S},3~{S})-deca-4,6,8-triyne-1,1,2,3-tetrol

SMILES C(#CC#CC(C(C(O)O)O)O)C#CC

Canonical_SMILES CC#CC#CC#C[C@@H]([C@@H](C(O)O)O)O

InChI 1/C10H10O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-14H,1H3

InChI_3D 1S/C10H10O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-14H,1H3/t8-,9-/m0/s1

AuxInfo 1/0/N:7,5,3,1,2,4,6,8,9,10,11,12,13,14/E:(13,14)/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;s8;s9;s8;s9;s10;s10;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;5,0,0;6,0,0;4,1,0;5,-1,0;6,1,0;6,-1,0;-3,-.5,0;-3,.5,0;-3.5,0,0;4,-.5,0;5,.5,0;6.5,0,0;3.567,1.25,0;4.567,-1.25,0;6.433,1.25,0;6.433,-1.25,0;

Duplicates ChEBI184899_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	ICORPYQPLLHFNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	-1.951
PSA	80.92
MR	49.3172
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.71057
PM7_Total_Energy_ev	-2540.70904
PM7_Electronic_Energy_ev	-12531.54005
PM7_Dipole_Debye	4.29742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	244.84
PM7_COSMO_Volue_cubic_ang	236.88
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	2.853482788798133
OPENEYE_Name	(2~{S},3~{S})-deca-4,6,8-triyne-1,1,2,3-tetrol
SMILES	C(#CC#CC(C(C(O)O)O)O)C#CC
Canonical_SMILES	CC#CC#CC#C[C@@H]([C@@H](C(O)O)O)O
InChI	1/C10H10O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-14H,1H3
InChI_3D	1S/C10H10O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-14H,1H3/t8-,9-/m0/s1
AuxInfo	1/0/N:7,5,3,1,2,4,6,8,9,10,11,12,13,14/E:(13,14)/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;s8;s9;s8;s9;s10;s10;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;5,0,0;6,0,0;4,1,0;5,-1,0;6,1,0;6,-1,0;-3,-.5,0;-3,.5,0;-3.5,0,0;4,-.5,0;5,.5,0;6.5,0,0;3.567,1.25,0;4.567,-1.25,0;6.433,1.25,0;6.433,-1.25,0;
Duplicates	ChEBI184899_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184899_s0.sdf