CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182904_s0 (97826)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey DORFFLQTHPKFDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1654

PSA 66.13

MR 92.3636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.02493

PM7_Total_Energy_ev -4041.40326

PM7_Electronic_Energy_ev -35089.44613

PM7_Dipole_Debye 4.31835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 339.25

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.0876097467578885

OPENEYE_Name (1~{R},2~{S},3~{R},4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(3-furyl)ethyl]-5,6,8~{a}-trimethyl-spiro[decalin-1,2'-oxirane]-2,3-diol

SMILES c1cocc1CCC2(C3CC(C(C4(C3(CCC2C)C)CO4)O)O)C

Canonical_SMILES O[C@@H]1C[C@@H]2[C@@](C)(CCc3cocc3)[C@H](C)CC[C@]2([C@]2([C@H]1O)CO2)C

InChI 1/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3

InChI_3D 1S/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3/t13-,15-,16-,17+,18+,19-,20-/m1/s1

AuxInfo 1/0/N:16,18,17,5,19,1,20,6,2,7,3,8,10,4,11,9,12,15,13,14,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;s7;s5;s7;s11;s6s9;s8s12s13;s9s10;s10;s13;s15;s4;s15s19;s2s3;s8s14;s11;s12;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.4465,-4.2412,0;5.142,-3.5227,0;3.6231,-1.3564,0;6.5247,-1.5681,0;3.8976,-2.318,0;3.4765,-3.9981,0;4.3186,-.6379,0;5.2886,-.881,0;4.8676,-2.5611,0;5.5631,-1.8426,0;3.202,-3.0365,0;3.3523,-5.7437,0;4.172,-3.2796,0;1.6282,-3.8017,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;6.2816,-2.5381,0;2.869,.3425,0;5.4128,.8646,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8607,-4.5213,0;4.2426,-4.6977,0;5.5917,-3.304,0;5.4354,-3.9275,0;3.1734,-1.575,0;3.3297,-.9515,0;6.473,-1.0708,0;7.0234,-1.6036,0;4.2453,-1.9587,0;2.9792,-4.0497,0;4.5225,-.1813,0;5.7859,-.8293,0;3.8511,-5.7791,0;2.8536,-5.7082,0;3.3168,-6.2424,0;4.5313,-3.6273,0;3.8128,-2.9318,0;3.8243,-3.6388,0;1.8469,-4.2514,0;1.4096,-3.3521,0;1.1786,-4.0204,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9045,.8412,0;5.8625,1.0833,0;

Duplicates ChEBI182904_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	DORFFLQTHPKFDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1654
PSA	66.13
MR	92.3636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.02493
PM7_Total_Energy_ev	-4041.40326
PM7_Electronic_Energy_ev	-35089.44613
PM7_Dipole_Debye	4.31835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	339.25
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.0876097467578885
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{a}~{R},5~{S},6~{R},8~{a}~{R})-5-[2-(3-furyl)ethyl]-5,6,8~{a}-trimethyl-spiro[decalin-1,2'-oxirane]-2,3-diol
SMILES	c1cocc1CCC2(C3CC(C(C4(C3(CCC2C)C)CO4)O)O)C
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@@](C)(CCc3cocc3)[C@H](C)CC[C@]2([C@]2([C@H]1O)CO2)C
InChI	1/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3
InChI_3D	1S/C20H30O4/c1-13-4-8-19(3)16(10-15(21)17(22)20(19)12-24-20)18(13,2)7-5-14-6-9-23-11-14/h6,9,11,13,15-17,21-22H,4-5,7-8,10,12H2,1-3H3/t13-,15-,16-,17+,18+,19-,20-/m1/s1
AuxInfo	1/0/N:16,18,17,5,19,1,20,6,2,7,3,8,10,4,11,9,12,15,13,14,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;s7;s5;s7;s11;s6s9;s8s12s13;s9s10;s10;s13;s15;s4;s15s19;s2s3;s8s14;s11;s12;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.4465,-4.2412,0;5.142,-3.5227,0;3.6231,-1.3564,0;6.5247,-1.5681,0;3.8976,-2.318,0;3.4765,-3.9981,0;4.3186,-.6379,0;5.2886,-.881,0;4.8676,-2.5611,0;5.5631,-1.8426,0;3.202,-3.0365,0;3.3523,-5.7437,0;4.172,-3.2796,0;1.6282,-3.8017,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;6.2816,-2.5381,0;2.869,.3425,0;5.4128,.8646,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8607,-4.5213,0;4.2426,-4.6977,0;5.5917,-3.304,0;5.4354,-3.9275,0;3.1734,-1.575,0;3.3297,-.9515,0;6.473,-1.0708,0;7.0234,-1.6036,0;4.2453,-1.9587,0;2.9792,-4.0497,0;4.5225,-.1813,0;5.7859,-.8293,0;3.8511,-5.7791,0;2.8536,-5.7082,0;3.3168,-6.2424,0;4.5313,-3.6273,0;3.8128,-2.9318,0;3.8243,-3.6388,0;1.8469,-4.2514,0;1.4096,-3.3521,0;1.1786,-4.0204,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;1.7703,-1.9129,0;2.9045,.8412,0;5.8625,1.0833,0;
Duplicates	ChEBI182904_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182904_s0.sdf