CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195259 (108415)

Formula C₁₂H₁₀O₃

MW 202.21

InChIKey KQZJQEXMNIFYCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.8987

PSA 46.53

MR 53.7568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.13354

PM7_Total_Energy_ev -2494.14855

PM7_Electronic_Energy_ev -14613.8795

PM7_Dipole_Debye 4.21251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 215.99

PM7_COSMO_Volue_cubic_ang 230.04

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.5344993368700264

OPENEYE_Name (3~{E},3~{a}~{S},8~{b}~{R})-3-(hydroxymethylene)-4,8~{b}-dihydro-3~{a}~{H}-indeno[1,2-b]furan-2-one

SMILES c1ccc2c(c1)CC3C2OC(=O)C3=CO

Canonical_SMILES O/C=C1/C(=O)O[C@@H]2[C@H]1Cc1c2cccc1

InChI 1/C12H10O3/c13-6-10-9-5-7-3-1-2-4-8(7)11(9)15-12(10)14/h1-4,6,9,11,13H,5H2

InChI_3D 1S/C12H10O3/c13-6-10-9-5-7-3-1-2-4-8(7)11(9)15-12(10)14/h1-4,6,9,11,13H,5H2/b10-6+/t9-,11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,10,9,5,6,12,7,11,8,15,13,14/rA:25cCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s5;s6;s7s10s11;d8;s8s11;s9;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2908,.4981,0;5.0443,2.4051,0;3.2838,2.1191,0;5.9655,.6382,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;.8754,2.0067,0;5.0036,-.27,0;3.1296,-.5696,0;2.493,-.776,0;2.4039,1.7101,0;3.5855,.0942,0;6.3713,.346,0;

Duplicates ChEBI195259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.sdf

Formula	C₁₂H₁₀O₃
MW	202.21
InChIKey	KQZJQEXMNIFYCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.8987
PSA	46.53
MR	53.7568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.13354
PM7_Total_Energy_ev	-2494.14855
PM7_Electronic_Energy_ev	-14613.8795
PM7_Dipole_Debye	4.21251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	215.99
PM7_COSMO_Volue_cubic_ang	230.04
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.5344993368700264
OPENEYE_Name	(3~{E},3~{a}~{S},8~{b}~{R})-3-(hydroxymethylene)-4,8~{b}-dihydro-3~{a}~{H}-indeno[1,2-b]furan-2-one
SMILES	c1ccc2c(c1)CC3C2OC(=O)C3=CO
Canonical_SMILES	O/C=C1/C(=O)O[C@@H]2[C@H]1Cc1c2cccc1
InChI	1/C12H10O3/c13-6-10-9-5-7-3-1-2-4-8(7)11(9)15-12(10)14/h1-4,6,9,11,13H,5H2
InChI_3D	1S/C12H10O3/c13-6-10-9-5-7-3-1-2-4-8(7)11(9)15-12(10)14/h1-4,6,9,11,13H,5H2/b10-6+/t9-,11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,10,9,5,6,12,7,11,8,15,13,14/rA:25cCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s5;s6;s7s10s11;d8;s8s11;s9;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;4.2379,1.8138,0;5.0537,.2275,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2908,.4981,0;5.0443,2.4051,0;3.2838,2.1191,0;5.9655,.6382,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;.8754,2.0067,0;5.0036,-.27,0;3.1296,-.5696,0;2.493,-.776,0;2.4039,1.7101,0;3.5855,.0942,0;6.3713,.346,0;
Duplicates	ChEBI195259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195259.sdf