CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191844_s0 (105587)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey LLLYZDPEYDHSHM-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 6.4126

PSA 74.6

MR 136.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.24233

PM7_Total_Energy_ev -5488.32935

PM7_Electronic_Energy_ev -61528.70308

PM7_Dipole_Debye 4.76781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 426.21

PM7_COSMO_Volue_cubic_ang 606.13

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 1.9802815454171805

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)C(CC5(C4C1)C)O)(C)C)C)C)C(=O)O)(C)C

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

InChI 1/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22+,27+,28-,29-,30-/m1/s1

AuxInfo 1/1/N:29,30,25,26,28,24,27,1,5,6,10,11,7,9,8,12,13,2,14,15,17,16,3,4,23,19,22,18,21,20,34,31,32,33/E:(1,2)(3,4)(33,34)/F:29,30,25,26,28,24,27,1,5,6,10,11,7,9,8,12,13,2,14,15,17,16,3,4,23,19,22,18,21,20,34,31,33,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s3s13;s5;s6;s2s7;s3s17;s4s8s9s14;s10s16s18;s13s16s17;s11s12;s18;s19;s19;s21;s22;s23;s23;d3;d4;s4;s15;s1;s5;s5;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;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;.8832,1.536,0;5.2686,3.0777,0;.0015,1.0247,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;3.5317,1.0396,0;1.7692,1.0293,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;3.524,2.0396,0;2.6365,.5315,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;-.9834,.8514,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;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;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4592,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;.5608,1.9182,0;1.2033,1.9201,0;5.6992,3.3318,0;-.1699,1.4944,0;2.2147,1.7893,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;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;8.9646,1.9884,0;-1.3046,1.2345,0;

Duplicates ChEBI191844_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	LLLYZDPEYDHSHM-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	6.4126
PSA	74.6
MR	136.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.24233
PM7_Total_Energy_ev	-5488.32935
PM7_Electronic_Energy_ev	-61528.70308
PM7_Dipole_Debye	4.76781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	426.21
PM7_COSMO_Volue_cubic_ang	606.13
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	1.9802815454171805
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},11~{S},12~{a}~{R},14~{b}~{R})-11-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-1~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)C(CC5(C4C1)C)O)(C)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C
InChI	1/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22+,27+,28-,29-,30-/m1/s1
AuxInfo	1/1/N:29,30,25,26,28,24,27,1,5,6,10,11,7,9,8,12,13,2,14,15,17,16,3,4,23,19,22,18,21,20,34,31,32,33/E:(1,2)(3,4)(33,34)/F:29,30,25,26,28,24,27,1,5,6,10,11,7,9,8,12,13,2,14,15,17,16,3,4,23,19,22,18,21,20,34,31,33,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s7;;s6;s9;;;s2s12;s3s13;s5;s6;s2s7;s3s17;s4s8s9s14;s10s16s18;s13s16s17;s11s12;s18;s19;s19;s21;s22;s23;s23;d3;d4;s4;s15;s1;s5;s5;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;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;.8832,1.536,0;5.2686,3.0777,0;.0015,1.0247,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;3.5317,1.0396,0;1.7692,1.0293,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;3.524,2.0396,0;2.6365,.5315,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;-.9834,.8514,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;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;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4592,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;.5608,1.9182,0;1.2033,1.9201,0;5.6992,3.3318,0;-.1699,1.4944,0;2.2147,1.7893,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;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;8.9646,1.9884,0;-1.3046,1.2345,0;
Duplicates	ChEBI191844_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191844_s0.sdf