CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8484 (3823)

Formula C₃₀H₄₄O₅

MW 484.67

InChIKey LJMPUEBWSQXCRU-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 5.5916

PSA 91.67

MR 137.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.04627

PM7_Total_Energy_ev -5757.07945

PM7_Electronic_Energy_ev -63518.88273

PM7_Dipole_Debye 2.59145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 440.42

PM7_COSMO_Volue_cubic_ang 615.7

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 10.02

PM7_Global_Hardness_ev 5.01

PM7_Global_Softness_ev 0.1996007984031936

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.2525

PM7_Electrophilicity_ev 2.081585728542914

OPENEYE_Name (4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{S},13~{R},14~{b}~{S})-13-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-3,10-dioxo-1,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydropicene-4~{a}-carboxylic acid

SMILES C1=C2C3CC(C(=O)CC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1O)C)(C)C)C)C)C(=O)O)(C)C

Canonical_SMILES O[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O

InChI 1/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,24,30,9,6,8,12,10,11,1,13,7,2,15,14,16,3,4,17,5,19,20,22,18,23,21,35,31,32,33,34/E:(1,2)(3,4)(34,35)/F:25,26,27,28,29,24,30,9,6,8,12,10,11,1,13,7,2,15,14,16,3,4,17,5,19,20,22,18,23,21,35,31,32,34,33/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s6;;;s10;s9;;s1;s2s13;s9;s14;s2s10;s4s13;s3s16;s5s7s11s15;s8s16s17;s12s17s18;s18;s19;s19;s20;s20;s22;s23;d3;d4;d5;s5;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;6.9982,4.0965,0;7.6684,1.7239,0;.0015,1.0247,0;7.0072,3.0915,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;3.5418,.0098,0;5.2574,4.0777,0;2.6401,2.5522,0;5.2686,3.0777,0;1.7702,.0051,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.524,2.0396,0;-.8664,-.4993,0;7.8587,4.6059,0;7.6795,.724,0;8.5288,2.2335,0;2.2882,3.4883,0;3.5051,3.5678,0;-.4909,.938,0;-.1699,1.4944,0;7.4988,3.1828,0;7.1825,2.6232,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;4.7661,3.985,0;5.0805,4.5454,0;2.1486,2.4606,0;5.6992,3.3318,0;1.3365,.2538,0;2.2147,1.7893,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;8.9646,1.9884,0;1.7949,3.5699,0;

Duplicates ChEBI8484

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.sdf

Formula	C₃₀H₄₄O₅
MW	484.67
InChIKey	LJMPUEBWSQXCRU-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	5.5916
PSA	91.67
MR	137.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.04627
PM7_Total_Energy_ev	-5757.07945
PM7_Electronic_Energy_ev	-63518.88273
PM7_Dipole_Debye	2.59145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	440.42
PM7_COSMO_Volue_cubic_ang	615.7
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	10.02
PM7_Global_Hardness_ev	5.01
PM7_Global_Softness_ev	0.1996007984031936
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.2525
PM7_Electrophilicity_ev	2.081585728542914
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{S},13~{R},14~{b}~{S})-13-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-3,10-dioxo-1,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydropicene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(C(=O)CC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1O)C)(C)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O
InChI	1/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,24,30,9,6,8,12,10,11,1,13,7,2,15,14,16,3,4,17,5,19,20,22,18,23,21,35,31,32,33,34/E:(1,2)(3,4)(34,35)/F:25,26,27,28,29,24,30,9,6,8,12,10,11,1,13,7,2,15,14,16,3,4,17,5,19,20,22,18,23,21,35,31,32,34,33/E:(1,2)(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s6;;;s10;s9;;s1;s2s13;s9;s14;s2s10;s4s13;s3s16;s5s7s11s15;s8s16s17;s12s17s18;s18;s19;s19;s20;s20;s22;s23;d3;d4;d5;s5;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;6.9982,4.0965,0;7.6684,1.7239,0;.0015,1.0247,0;7.0072,3.0915,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;3.5418,.0098,0;5.2574,4.0777,0;2.6401,2.5522,0;5.2686,3.0777,0;1.7702,.0051,0;2.6493,1.5422,0;4.4023,1.5534,0;6.1179,4.5898,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.524,2.0396,0;-.8664,-.4993,0;7.8587,4.6059,0;7.6795,.724,0;8.5288,2.2335,0;2.2882,3.4883,0;3.5051,3.5678,0;-.4909,.938,0;-.1699,1.4944,0;7.4988,3.1828,0;7.1825,2.6232,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;4.7661,3.985,0;5.0805,4.5454,0;2.1486,2.4606,0;5.6992,3.3318,0;1.3365,.2538,0;2.2147,1.7893,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;8.9646,1.9884,0;1.7949,3.5699,0;
Duplicates	ChEBI8484
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8484.sdf