CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182288 (97478)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey NNSBPFCEWFSYFB-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 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.0668

PSA 77.76

MR 92.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.31094

PM7_Total_Energy_ev -4042.56

PM7_Electronic_Energy_ev -36092.52878

PM7_Dipole_Debye 4.75613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 323.23

PM7_COSMO_Volue_cubic_ang 417.19

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.8296804023361455

OPENEYE_Name (1~{S},2~{R},4~{R},5~{S},9~{R},10~{R},11~{R},13~{S})-2,4,10-trihydroxy-1,5,9,12,12-pentamethyl-tetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadec-3(7)-en-8-one

SMILES C12=C(C(C(C1)C)O)C(C3(CCC4C(C4(C)C)C(C3(C2=O)C)O)C)O

Canonical_SMILES O[C@@H]1[C@@H](C)CC2=C1[C@H](O)[C@@]1([C@](C2=O)(C)[C@H](O)[C@@H]2[C@H](CC1)C2(C)C)C

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

InChI_3D 1S/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3/t9-,11-,13-,14+,16-,17+,19+,20-/m0/s1

AuxInfo 1/0/N:16,19,20,18,17,5,6,4,11,1,9,2,10,7,3,8,12,15,14,13,22,21,23,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s2;s2;s5;s9;s4s7;s10;s3s12;s6s8s13;s9s10;s11;s13;s14;s15;s15;d3;s7;s8;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:;-.5,.866,0;1,0,0;-.6691,-.7431,0;2.3209,2.9577,0;1.3653,2.6629,0;-1.4781,.6581,0;0,1.7321,0;3.1472,2.3944,0;3.2219,1.3972,0;-1.5827,-.3364,0;2.4888,.717,0;1.5,.866,0;1,1.7321,0;4.0481,1.9605,0;-2.1235,-2.0008,0;2.0633,1.6923,0;.5,.866,0;5.0697,3.3814,0;4.7464,1.2446,0;1.5,-.866,0;-3.2281,.6581,0;-.9397,2.0741,0;3.9347,-.2688,0;-.2646,-1.037,0;-.9191,-1.1762,0;2.0709,3.3907,0;2.6874,3.2978,0;.8709,2.7374,0;1.328,3.1615,0;-1.5304,1.1554,0;.0868,2.2245,0;3.3972,2.8274,0;3.5336,1.0062,0;-2.0717,-.2325,0;2.3062,.2515,0;-1.6479,-2.1553,0;-2.599,-1.8462,0;-2.278,-2.4763,0;2.4764,1.4106,0;1.6502,1.9739,0;2.345,2.1054,0;.933,.616,0;.067,1.116,0;.25,.433,0;4.6637,3.6732,0;5.4756,3.0895,0;5.3615,3.7873,0;5.1043,1.5937,0;4.3884,.8955,0;5.0955,.8867,0;-3.4781,1.0911,0;-1.0265,2.5665,0;3.8974,-.7674,0;

Duplicates ChEBI182288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	NNSBPFCEWFSYFB-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	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.0668
PSA	77.76
MR	92.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.31094
PM7_Total_Energy_ev	-4042.56
PM7_Electronic_Energy_ev	-36092.52878
PM7_Dipole_Debye	4.75613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	323.23
PM7_COSMO_Volue_cubic_ang	417.19
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.8296804023361455
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{S},9~{R},10~{R},11~{R},13~{S})-2,4,10-trihydroxy-1,5,9,12,12-pentamethyl-tetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadec-3(7)-en-8-one
SMILES	C12=C(C(C(C1)C)O)C(C3(CCC4C(C4(C)C)C(C3(C2=O)C)O)C)O
Canonical_SMILES	O[C@@H]1[C@@H](C)CC2=C1[C@H](O)[C@@]1([C@](C2=O)(C)[C@H](O)[C@@H]2[C@H](CC1)C2(C)C)C
InChI	1/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3
InChI_3D	1S/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3/t9-,11-,13-,14+,16-,17+,19+,20-/m0/s1
AuxInfo	1/0/N:16,19,20,18,17,5,6,4,11,1,9,2,10,7,3,8,12,15,14,13,22,21,23,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s2;s2;s5;s9;s4s7;s10;s3s12;s6s8s13;s9s10;s11;s13;s14;s15;s15;d3;s7;s8;s12;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;/rC:;-.5,.866,0;1,0,0;-.6691,-.7431,0;2.3209,2.9577,0;1.3653,2.6629,0;-1.4781,.6581,0;0,1.7321,0;3.1472,2.3944,0;3.2219,1.3972,0;-1.5827,-.3364,0;2.4888,.717,0;1.5,.866,0;1,1.7321,0;4.0481,1.9605,0;-2.1235,-2.0008,0;2.0633,1.6923,0;.5,.866,0;5.0697,3.3814,0;4.7464,1.2446,0;1.5,-.866,0;-3.2281,.6581,0;-.9397,2.0741,0;3.9347,-.2688,0;-.2646,-1.037,0;-.9191,-1.1762,0;2.0709,3.3907,0;2.6874,3.2978,0;.8709,2.7374,0;1.328,3.1615,0;-1.5304,1.1554,0;.0868,2.2245,0;3.3972,2.8274,0;3.5336,1.0062,0;-2.0717,-.2325,0;2.3062,.2515,0;-1.6479,-2.1553,0;-2.599,-1.8462,0;-2.278,-2.4763,0;2.4764,1.4106,0;1.6502,1.9739,0;2.345,2.1054,0;.933,.616,0;.067,1.116,0;.25,.433,0;4.6637,3.6732,0;5.4756,3.0895,0;5.3615,3.7873,0;5.1043,1.5937,0;4.3884,.8955,0;5.0955,.8867,0;-3.4781,1.0911,0;-1.0265,2.5665,0;3.8974,-.7674,0;
Duplicates	ChEBI182288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182288.sdf