CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191971_s0 (105677)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey GGVUQGXIFKUXHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.84

logP 6.3986

PSA 57.53

MR 136.718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.64102

PM7_Total_Energy_ev -5247.15584

PM7_Electronic_Energy_ev -60422.9289

PM7_Dipole_Debye 2.72839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 430.11

PM7_COSMO_Volue_cubic_ang 606.29

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 1.7537301894085813

OPENEYE_Name (4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{S},8~{a}~{R},10~{S},12~{a}~{S},14~{R},14~{a}~{R},14~{b}~{R})-10,14-dihydroxy-4,4,6~{a},6~{b},9,9,12~{a},14~{b}-octamethyl-3,4~{a},5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a}-tetradecahydro-2~{H}-picen-1-one

SMILES C1(=O)CCC(C2C1(C3C(CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O)C)(C)C

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

InChI 1/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3

InChI_3D 1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,24-,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:27,28,29,30,24,25,26,23,4,5,2,6,3,9,8,7,10,16,11,12,13,15,1,14,21,22,18,19,20,17,33,32,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s4;s5;s6;;s4;s5;s10;;s6;s10s14;s1s11s14;s9s12s13;s8s13;s7s14s19;s3s11;s12s15;s17;s18;s19;s20;s21;s21;s22;s22;d1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:.8832,1.536,0;.0015,1.0247,0;;2.6562,-.5039,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;3.5105,3.0678,0;1.7702,.0051,0;6.1432,2.582,0;4.3987,2.5674,0;2.6493,1.5422,0;6.9982,4.0965,0;2.6401,2.5522,0;1.7692,1.0293,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;.8855,-.5114,0;7.0072,3.0915,0;2.6365,.5315,0;6.1298,3.586,0;3.533,2.0477,0;5.0556,.1793,0;1.5307,-1.2754,0;-.2373,-1.8537,0;8.7278,3.411,0;7.6207,1.4526,0;.8802,2.536,0;7.5777,5.7478,0;2.0243,4.1903,0;-.4909,.938,0;-.1699,1.4944,0;-.1713,-.4697,0;-.4923,.0873,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;3.1849,3.4473,0;3.8278,3.4543,0;1.3365,.2538,0;5.7128,2.3275,0;4.833,2.3197,0;2.2147,1.7893,0;7.4915,4.0147,0;2.1486,2.4606,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;5.3014,.6147,0;4.8099,-.2561,0;5.4911,-.0665,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;8.0691,5.8403,0;1.531,4.2719,0;

Duplicates ChEBI191971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	GGVUQGXIFKUXHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.84
logP	6.3986
PSA	57.53
MR	136.718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.64102
PM7_Total_Energy_ev	-5247.15584
PM7_Electronic_Energy_ev	-60422.9289
PM7_Dipole_Debye	2.72839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	430.11
PM7_COSMO_Volue_cubic_ang	606.29
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	1.7537301894085813
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{S},6~{b}~{S},8~{a}~{R},10~{S},12~{a}~{S},14~{R},14~{a}~{R},14~{b}~{R})-10,14-dihydroxy-4,4,6~{a},6~{b},9,9,12~{a},14~{b}-octamethyl-3,4~{a},5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a}-tetradecahydro-2~{H}-picen-1-one
SMILES	C1(=O)CCC(C2C1(C3C(CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O)C)(C)C
Canonical_SMILES	O[C@@H]1C[C@H]2[C@]3(C)CC[C@@H](C([C@@H]3CC[C@@]2([C@@]2([C@@H]1[C@]1(C)C(=O)CCC([C@H]1CC2)(C)C)C)C)(C)C)O
InChI	1/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3
InChI_3D	1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,24-,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:27,28,29,30,24,25,26,23,4,5,2,6,3,9,8,7,10,16,11,12,13,15,1,14,21,22,18,19,20,17,33,32,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;;s4;s5;s6;;s4;s5;s10;;s6;s10s14;s1s11s14;s9s12s13;s8s13;s7s14s19;s3s11;s12s15;s17;s18;s19;s20;s21;s21;s22;s22;d1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:.8832,1.536,0;.0015,1.0247,0;;2.6562,-.5039,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;3.5105,3.0678,0;1.7702,.0051,0;6.1432,2.582,0;4.3987,2.5674,0;2.6493,1.5422,0;6.9982,4.0965,0;2.6401,2.5522,0;1.7692,1.0293,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;.8855,-.5114,0;7.0072,3.0915,0;2.6365,.5315,0;6.1298,3.586,0;3.533,2.0477,0;5.0556,.1793,0;1.5307,-1.2754,0;-.2373,-1.8537,0;8.7278,3.411,0;7.6207,1.4526,0;.8802,2.536,0;7.5777,5.7478,0;2.0243,4.1903,0;-.4909,.938,0;-.1699,1.4944,0;-.1713,-.4697,0;-.4923,.0873,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;3.1849,3.4473,0;3.8278,3.4543,0;1.3365,.2538,0;5.7128,2.3275,0;4.833,2.3197,0;2.2147,1.7893,0;7.4915,4.0147,0;2.1486,2.4606,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;5.3014,.6147,0;4.8099,-.2561,0;5.4911,-.0665,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;8.0691,5.8403,0;1.531,4.2719,0;
Duplicates	ChEBI191971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191971_s0.sdf