CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194795 (107980)

Formula C₁₁H₁₀O₂

MW 174.2

InChIKey NBLMKRIYULDNBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.4389

PSA 33.37

MR 50.2718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.8194

PM7_Total_Energy_ev -2075.29765

PM7_Electronic_Energy_ev -11390.6818

PM7_Dipole_Debye 1.84528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 204.48

PM7_COSMO_Volue_cubic_ang 212.41

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.473475325884544

OPENEYE_Name [2-(2-furyl)phenyl]methanol

SMILES c1ccc(c(c1)c2ccco2)CO

Canonical_SMILES OCc1ccccc1c1ccco1

InChI 1/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2

InChI_3D 1S/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2

AuxInfo 1/0/N:2,1,3,5,4,6,7,11,9,8,10,13,12/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6s8;s9;s7s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s13;/rC:3.4238,2.5508,0;4.1699,1.8849,0;;2.4723,2.243,0;3.9624,.9014,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;3.0088,.5837,0;1.3133,.9518,0;2.8024,-.3948,0;.5008,1.5426,0;2.596,-1.3733,0;3.527,3.04,0;4.645,2.0409,0;-.2944,-.4041,0;2.1007,2.5776,0;4.3355,.5685,0;1.2949,-.4049,0;-.7821,1.1061,0;3.2917,-.498,0;2.3132,-.2916,0;2.9681,-1.7073,0;

Duplicates ChEBI194795

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.sdf

Formula	C₁₁H₁₀O₂
MW	174.2
InChIKey	NBLMKRIYULDNBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.4389
PSA	33.37
MR	50.2718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.8194
PM7_Total_Energy_ev	-2075.29765
PM7_Electronic_Energy_ev	-11390.6818
PM7_Dipole_Debye	1.84528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	204.48
PM7_COSMO_Volue_cubic_ang	212.41
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.473475325884544
OPENEYE_Name	[2-(2-furyl)phenyl]methanol
SMILES	c1ccc(c(c1)c2ccco2)CO
Canonical_SMILES	OCc1ccccc1c1ccco1
InChI	1/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2
InChI_3D	1S/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2
AuxInfo	1/0/N:2,1,3,5,4,6,7,11,9,8,10,13,12/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6s8;s9;s7s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s13;/rC:3.4238,2.5508,0;4.1699,1.8849,0;;2.4723,2.243,0;3.9624,.9014,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;3.0088,.5837,0;1.3133,.9518,0;2.8024,-.3948,0;.5008,1.5426,0;2.596,-1.3733,0;3.527,3.04,0;4.645,2.0409,0;-.2944,-.4041,0;2.1007,2.5776,0;4.3355,.5685,0;1.2949,-.4049,0;-.7821,1.1061,0;3.2917,-.498,0;2.3132,-.2916,0;2.9681,-1.7073,0;
Duplicates	ChEBI194795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194795.sdf