CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178477_s0 (94614)

Formula C₇H₈O₂

MW 124.14

InChIKey VTFRDZFVCKUXNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 4

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 0.68

logP -0.6337

PSA 40.46

MR 34.4106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.44221

PM7_Total_Energy_ev -1555.45908

PM7_Electronic_Energy_ev -6497.48476

PM7_Dipole_Debye 2.55711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev 0.121

PM7_COSMO_Area_square_ang 178.1

PM7_COSMO_Volue_cubic_ang 165.81

PM7_Electron_Affinity_ev -0.121

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 2.4886533355698264

OPENEYE_Name (3~{S})-hepta-4,6-diyne-1,3-diol

SMILES C#CC#CC(CCO)O

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

InChI 1/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2

InChI_3D 1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:17cCCCCCCCOOHHHHHHHH/rB:t1;s2;t3;;s5;s4s5;s6;s7;s1;s5;s5;s6;s6;s7;s8;s9;/rC:;1,0,0;2,0,0;3,0,0;5,0,0;6,0,0;4,0,0;7,0,0;4,1,0;-.5,0,0;5,-.5,0;5,.5,0;6,.5,0;6,-.5,0;4,-.5,0;7.25,.433,0;3.567,1.25,0;

Duplicates ChEBI178477_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	VTFRDZFVCKUXNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	4
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	0.68
logP	-0.6337
PSA	40.46
MR	34.4106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.44221
PM7_Total_Energy_ev	-1555.45908
PM7_Electronic_Energy_ev	-6497.48476
PM7_Dipole_Debye	2.55711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	0.121
PM7_COSMO_Area_square_ang	178.1
PM7_COSMO_Volue_cubic_ang	165.81
PM7_Electron_Affinity_ev	-0.121
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	2.4886533355698264
OPENEYE_Name	(3~{S})-hepta-4,6-diyne-1,3-diol
SMILES	C#CC#CC(CCO)O
Canonical_SMILES	O[C@H](C#CC#C)CCO
InChI	1/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2
InChI_3D	1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:17cCCCCCCCOOHHHHHHHH/rB:t1;s2;t3;;s5;s4s5;s6;s7;s1;s5;s5;s6;s6;s7;s8;s9;/rC:;1,0,0;2,0,0;3,0,0;5,0,0;6,0,0;4,0,0;7,0,0;4,1,0;-.5,0,0;5,-.5,0;5,.5,0;6,.5,0;6,-.5,0;4,-.5,0;7.25,.433,0;3.567,1.25,0;
Duplicates	ChEBI178477_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178477_s0.sdf