CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181239_s0 (96866)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey PUFYSEQCTZERQM-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 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.0276

PSA 66.76

MR 92.4506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.42298

PM7_Total_Energy_ev -4043.23219

PM7_Electronic_Energy_ev -36064.68629

PM7_Dipole_Debye 6.73693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 327.52

PM7_COSMO_Volue_cubic_ang 418.95

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 9.891

PM7_Global_Hardness_ev 4.9455

PM7_Global_Softness_ev 0.20220402386007483

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -1.236375

PM7_Electrophilicity_ev 2.922530810838136

OPENEYE_Name (1~{R},4~{a}~{R},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{S})-1,10~{a}-dihydroxy-4,4,7,11~{b}-tetramethyl-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-9-one

SMILES C1=C2C(C3CCC4C(C3CC2(OC1=O)O)(C(CCC4(C)C)O)C)C

Canonical_SMILES O=C1C=C2[C@@](O1)(O)C[C@@H]1[C@H]([C@@H]2C)CC[C@H]2[C@@]1(C)[C@H](O)CCC2(C)C

InChI 1/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3

InChI_3D 1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3/t11-,12-,14+,15+,16+,19-,20+/m0/s1

AuxInfo 1/0/N:17,19,20,18,4,5,6,7,1,8,9,10,2,12,11,13,3,16,15,14,23,21,24,22/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;s2;s4s9;s5;s8s10;s6;s2s8;s11s12s13;s7s11;s9;s15;s16;s16;d3;s3s14;s13;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-.8784,.4971,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-2.6056,-1.5175,0;-1.7411,-.0116,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;-2.3515,-4.3749,0;-.8707,-.5069,0;1.7267,-.6928,0;.6115,-2.6466,0;-6.9623,-1.0246,0;-5.226,-1.0098,0;-2.3536,1.6277,0;-5.2147,-2.0186,0;-6.4475,-2.8867,0;-1.4094,-3.4189,0;-2.0522,-3.419,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-1.2032,.8772,0;-.5604,.8829,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.1724,-1.7672,0;-2.2328,-.1023,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;1.6375,-.2008,0;1.8159,-1.1848,0;2.2187,-.6036,0;1.0805,-2.4732,0;.1425,-2.8199,0;.7849,-3.1155,0;-2.8467,1.7104,0;-5.216,-2.5186,0;

Duplicates ChEBI181239_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	PUFYSEQCTZERQM-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	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.0276
PSA	66.76
MR	92.4506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.42298
PM7_Total_Energy_ev	-4043.23219
PM7_Electronic_Energy_ev	-36064.68629
PM7_Dipole_Debye	6.73693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	327.52
PM7_COSMO_Volue_cubic_ang	418.95
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	9.891
PM7_Global_Hardness_ev	4.9455
PM7_Global_Softness_ev	0.20220402386007483
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-1.236375
PM7_Electrophilicity_ev	2.922530810838136
OPENEYE_Name	(1~{R},4~{a}~{R},6~{a}~{S},7~{S},10~{a}~{R},11~{a}~{R},11~{b}~{S})-1,10~{a}-dihydroxy-4,4,7,11~{b}-tetramethyl-1,2,3,4~{a},5,6,6~{a},7,11,11~{a}-decahydronaphtho[2,1-f]benzofuran-9-one
SMILES	C1=C2C(C3CCC4C(C3CC2(OC1=O)O)(C(CCC4(C)C)O)C)C
Canonical_SMILES	O=C1C=C2[C@@](O1)(O)C[C@@H]1[C@H]([C@@H]2C)CC[C@H]2[C@@]1(C)[C@H](O)CCC2(C)C
InChI	1/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3
InChI_3D	1S/C20H30O4/c1-11-12-5-6-15-18(2,3)8-7-16(21)19(15,4)14(12)10-20(23)13(11)9-17(22)24-20/h9,11-12,14-16,21,23H,5-8,10H2,1-4H3/t11-,12-,14+,15+,16+,19-,20+/m0/s1
AuxInfo	1/0/N:17,19,20,18,4,5,6,7,1,8,9,10,2,12,11,13,3,16,15,14,23,21,24,22/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;s2;s4s9;s5;s8s10;s6;s2s8;s11s12s13;s7s11;s9;s15;s16;s16;d3;s3s14;s13;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-6.0942,-2.5329,0;-4.3494,-2.5307,0;-6.0942,-1.5209,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-.8784,.4971,0;;-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6065,-2.5307,0;-.8614,-1.5111,0;-2.6056,-1.5175,0;-1.7411,-.0116,0;-4.3474,-1.5209,0;-1.734,-1.0116,0;.0048,-1.0051,0;-2.3515,-4.3749,0;-.8707,-.5069,0;1.7267,-.6928,0;.6115,-2.6466,0;-6.9623,-1.0246,0;-5.226,-1.0098,0;-2.3536,1.6277,0;-5.2147,-2.0186,0;-6.4475,-2.8867,0;-1.4094,-3.4189,0;-2.0522,-3.419,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-1.2032,.8772,0;-.5604,.8829,0;.1676,.4711,0;.4929,-.0838,0;-3.8005,-.6352,0;-3.1579,-.6337,0;-3.7987,-3.4181,0;-3.0396,-2.2808,0;-1.293,-1.7635,0;-2.1724,-1.7672,0;-2.2328,-.1023,0;-2.7343,-4.6966,0;-1.9687,-4.0532,0;-2.0298,-4.7577,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;1.6375,-.2008,0;1.8159,-1.1848,0;2.2187,-.6036,0;1.0805,-2.4732,0;.1425,-2.8199,0;.7849,-3.1155,0;-2.8467,1.7104,0;-5.216,-2.5186,0;
Duplicates	ChEBI181239_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181239_s0.sdf