CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190745 (104642)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey SCAPWGHHHZEERU-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 3

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 5.9664

PSA 60.69

MR 137.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.05838

PM7_Total_Energy_ev -5245.84338

PM7_Electronic_Energy_ev -60613.13436

PM7_Dipole_Debye 2.29217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 431.61

PM7_COSMO_Volue_cubic_ang 607.57

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 10.455

PM7_Global_Hardness_ev 5.2275

PM7_Global_Softness_ev 0.1912960306073649

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -1.306875

PM7_Electrophilicity_ev 1.6397647297943567

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

SMILES C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C1O)C)O)C)C)(C)C)O)C)C)C

Canonical_SMILES CC1=C[C@H](O)[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI 1/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3

InChI_3D 1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:23,24,29,30,25,26,27,28,3,4,5,6,8,7,1,9,2,11,12,14,13,16,10,17,15,22,18,19,20,21,32,31,33/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2;s3;s4;s5;s11s12;s6;s9;s8s13s14;s7s13;s9s12s19;s10s15s17;s14s16;s2;s11;s18;s19;s20;s21;s22;s22;s10;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;.0015,1.0247,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;.8855,-.5114,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;2.6562,-.5039,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;1.7702,.0051,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;.9027,.5026,0;8.7278,3.411,0;7.6207,1.4526,0;.2439,-1.2784,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.4332,-.2497,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4592,0;1.2081,-.8934,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;2.3356,-.8876,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;.4156,-1.748,0;8.0691,5.8403,0;3.6138,-2.3123,0;

Duplicates ChEBI190745

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	SCAPWGHHHZEERU-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	3
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	5.9664
PSA	60.69
MR	137.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.05838
PM7_Total_Energy_ev	-5245.84338
PM7_Electronic_Energy_ev	-60613.13436
PM7_Dipole_Debye	2.29217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	431.61
PM7_COSMO_Volue_cubic_ang	607.57
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	10.455
PM7_Global_Hardness_ev	5.2275
PM7_Global_Softness_ev	0.1912960306073649
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-1.306875
PM7_Electrophilicity_ev	1.6397647297943567
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{S},8~{a}~{S},9~{S},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picene-3,8,9-triol
SMILES	C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C1O)C)O)C)C)(C)C)O)C)C)C
Canonical_SMILES	CC1=C[C@H](O)[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
InChI	1/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3
InChI_3D	1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3/t18-,19-,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:23,24,29,30,25,26,27,28,3,4,5,6,8,7,1,9,2,11,12,14,13,16,10,17,15,22,18,19,20,21,32,31,33/E:(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s1;s2;s3;s4;s5;s11s12;s6;s9;s8s13s14;s7s13;s9s12s19;s10s15s17;s14s16;s2;s11;s18;s19;s20;s21;s22;s22;s10;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;.0015,1.0247,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;.8855,-.5114,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;2.6562,-.5039,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;1.7702,.0051,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;.9027,.5026,0;8.7278,3.411,0;7.6207,1.4526,0;.2439,-1.2784,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.4332,-.2497,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4592,0;1.2081,-.8934,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;2.3356,-.8876,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;.4156,-1.748,0;8.0691,5.8403,0;3.6138,-2.3123,0;
Duplicates	ChEBI190745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190745.sdf