CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5866 (2548)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey QVMDIQLUNODCTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.7439

PSA 57.53

MR 68.9706

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.23354

PM7_Total_Energy_ev -2997.49256

PM7_Electronic_Energy_ev -21868.04266

PM7_Dipole_Debye 3.43588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 263.89

PM7_COSMO_Volue_cubic_ang 316.06

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.7062673110213504

OPENEYE_Name (1~{S},5~{R})-1,5-dihydroxy-2,2,5,7-tetramethyl-spiro[1~{H}-indene-6,1'-cyclopropane]-4-one

SMILES C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(C1(C)C)O

Canonical_SMILES O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3

InChI 1/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3

InChI_3D 1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1

AuxInfo 1/0/N:12,13,14,15,6,7,1,4,2,3,5,8,9,11,10,16,17,18/E:(2,3)(5,6)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;;s6;s3;s1s8;s4s6s7;s5s10;s4;s9;s9;s11;d5;s8;s11;s1;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;-.309,.9511,0;.5,1.5388,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;1.309,.9511,0;1,0,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.8113,3.562,0;2.7118,-.3638,0;.8955,-.9945,0;-3.0093,1.87,0;-2.0316,.77,0;1.809,1.8171,0;-2.0942,3.9252,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.7658,.7477,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;2.8157,.1252,0;3.2008,-.4678,0;2.6078,-.8529,0;1.3927,-1.0468,0;.8432,-1.4918,0;.3982,-.9423,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;2.309,1.8171,0;-2.593,3.9601,0;

Duplicates ChEBI5866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	QVMDIQLUNODCTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.7439
PSA	57.53
MR	68.9706
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.23354
PM7_Total_Energy_ev	-2997.49256
PM7_Electronic_Energy_ev	-21868.04266
PM7_Dipole_Debye	3.43588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	263.89
PM7_COSMO_Volue_cubic_ang	316.06
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.7062673110213504
OPENEYE_Name	(1~{S},5~{R})-1,5-dihydroxy-2,2,5,7-tetramethyl-spiro[1~{H}-indene-6,1'-cyclopropane]-4-one
SMILES	C1=C2C(=C(C3(CC3)C(C2=O)(C)O)C)C(C1(C)C)O
Canonical_SMILES	O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3
InChI	1/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3
InChI_3D	1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1
AuxInfo	1/0/N:12,13,14,15,6,7,1,4,2,3,5,8,9,11,10,16,17,18/E:(2,3)(5,6)/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s2;;s6;s3;s1s8;s4s6s7;s5s10;s4;s9;s9;s11;d5;s8;s11;s1;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;/rC:;-.309,.9511,0;.5,1.5388,0;.3955,2.5334,0;-1.2226,1.3578,0;-.1113,3.8536,0;-1.1059,3.7491,0;1.309,.9511,0;1,0,0;-.5181,2.9401,0;-1.3271,2.3523,0;1.8113,3.562,0;2.7118,-.3638,0;.8955,-.9945,0;-3.0093,1.87,0;-2.0316,.77,0;1.809,1.8171,0;-2.0942,3.9252,0;-.2939,-.4045,0;-.0765,4.3524,0;.3738,3.7327,0;-1.5553,3.5299,0;-1.2437,4.2297,0;1.7658,.7477,0;1.5174,3.9665,0;2.1051,3.1575,0;2.2158,3.8559,0;2.8157,.1252,0;3.2008,-.4678,0;2.6078,-.8529,0;1.3927,-1.0468,0;.8432,-1.4918,0;.3982,-.9423,0;-2.8715,1.3893,0;-3.1471,2.3506,0;-3.4899,1.7321,0;2.309,1.8171,0;-2.593,3.9601,0;
Duplicates	ChEBI5866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5866.sdf