CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195257 (108414)

Formula C₁₄H₁₈O₄

MW 250.29

InChIKey RRADQMRHCHUZBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 1.8511

PSA 66.76

MR 65.8806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.82428

PM7_Total_Energy_ev -3143.76137

PM7_Electronic_Energy_ev -21970.67189

PM7_Dipole_Debye 3.04445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 259.94

PM7_COSMO_Volue_cubic_ang 299.98

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.6532446854663774

OPENEYE_Name (3~{E},3~{a}~{R},4~{R},8~{b}~{R})-4-hydroxy-3-(hydroxymethylene)-8,8-dimethyl-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one

SMILES C12=C(C3C(C1O)C(=CO)C(=O)O3)C(CCC2)(C)C

Canonical_SMILES O/C=C1/C(=O)O[C@@H]2[C@H]1[C@@H](O)C1=C2C(C)(C)CCC1

InChI 1/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3

InChI_3D 1S/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3/b8-6+/t9-,11+,12-/m1/s1

AuxInfo 1/0/N:13,14,7,6,8,5,1,3,11,2,10,9,4,12,17,18,15,16/E:(1,2)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;w3;s1;s6;s7;s2;s1;s3s9s10;s2s8;s12;s12;d4;s4s9;s5;s10;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s18;/rC:1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;;.0051,1.0055,0;2.6984,1.3061,0;2.6967,-.3194,0;3.2908,.4981,0;.8736,1.5067,0;-.2479,2.8501,0;1.5201,2.2696,0;5.0443,2.4051,0;3.2838,2.1191,0;5.9655,.6382,0;4.2119,-1.1951,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;3.1984,1.3082,0;2.493,-.776,0;3.5855,.0942,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;1.1386,2.5929,0;1.9015,1.9464,0;1.8433,2.6511,0;6.3713,.346,0;4.2116,-1.6951,0;

Duplicates ChEBI195257

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.sdf

Formula	C₁₄H₁₈O₄
MW	250.29
InChIKey	RRADQMRHCHUZBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	1.8511
PSA	66.76
MR	65.8806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.82428
PM7_Total_Energy_ev	-3143.76137
PM7_Electronic_Energy_ev	-21970.67189
PM7_Dipole_Debye	3.04445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	259.94
PM7_COSMO_Volue_cubic_ang	299.98
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.6532446854663774
OPENEYE_Name	(3~{E},3~{a}~{R},4~{R},8~{b}~{R})-4-hydroxy-3-(hydroxymethylene)-8,8-dimethyl-3~{a},4,5,6,7,8~{b}-hexahydroindeno[1,2-b]furan-2-one
SMILES	C12=C(C3C(C1O)C(=CO)C(=O)O3)C(CCC2)(C)C
Canonical_SMILES	O/C=C1/C(=O)O[C@@H]2[C@H]1[C@@H](O)C1=C2C(C)(C)CCC1
InChI	1/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3
InChI_3D	1S/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3/b8-6+/t9-,11+,12-/m1/s1
AuxInfo	1/0/N:13,14,7,6,8,5,1,3,11,2,10,9,4,12,17,18,15,16/E:(1,2)/rA:36cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;w3;s1;s6;s7;s2;s1;s3s9s10;s2s8;s12;s12;d4;s4s9;s5;s10;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s17;s18;/rC:1.7415,-.0079,0;1.7426,.9967,0;4.2422,.8118,0;4.2379,1.8138,0;5.0537,.2275,0;.8635,-.5043,0;;.0051,1.0055,0;2.6984,1.3061,0;2.6967,-.3194,0;3.2908,.4981,0;.8736,1.5067,0;-.2479,2.8501,0;1.5201,2.2696,0;5.0443,2.4051,0;3.2838,2.1191,0;5.9655,.6382,0;4.2119,-1.1951,0;5.0036,-.27,0;1.1819,-.8898,0;.5397,-.8853,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;3.1984,1.3082,0;2.493,-.776,0;3.5855,.0942,0;-.6317,2.5297,0;.1359,3.1705,0;-.5684,3.2339,0;1.1386,2.5929,0;1.9015,1.9464,0;1.8433,2.6511,0;6.3713,.346,0;4.2116,-1.6951,0;
Duplicates	ChEBI195257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195257.sdf