CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191989 (105690)

Formula C₃₀H₅₀O₂

MW 442.72

InChIKey BNHIQKVOPNHQKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.09

logP 6.9956

PSA 40.46

MR 136.304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.37871

PM7_Total_Energy_ev -4951.98109

PM7_Electronic_Energy_ev -56533.14857

PM7_Dipole_Debye 2.31372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev 1.447

PM7_COSMO_Area_square_ang 432.38

PM7_COSMO_Volue_cubic_ang 597.59

PM7_Electron_Affinity_ev -1.447

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 10.556

PM7_Global_Hardness_ev 5.278

PM7_Global_Softness_ev 0.189465706707086

PM7_Chemical_Potential_ev -3.831

PM7_Electronigativity_ev 3.831

PM7_Back_Donation_Energy_ev -1.3195

PM7_Electrophilicity_ev 1.3903525009473285

OPENEYE_Name (3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{S},8~{a}~{S},12~{S},12~{a}~{R},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-diol

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

Canonical_SMILES CC1=CC[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/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3

InChI_3D 1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:23,24,29,30,26,25,27,28,4,5,1,6,7,3,9,8,10,2,11,12,14,13,16,17,15,22,19,18,20,21,31,32/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s2;s4;s5;s6;s11s12;s7;s10;s3s15s17;s9s13s14;s8s13;s10s12s20;s14s16;s2;s11;s18;s19;s20;s21;s22;s22;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:;.0015,1.0247,0;.8855,-.5114,0;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;.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;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;8.7278,3.411,0;7.6207,1.4526,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;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;1.2033,1.9201,0;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;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;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;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;8.0691,5.8403,0;3.6138,-2.3123,0;

Duplicates ChEBI191989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.sdf

Formula	C₃₀H₅₀O₂
MW	442.72
InChIKey	BNHIQKVOPNHQKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.09
logP	6.9956
PSA	40.46
MR	136.304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.37871
PM7_Total_Energy_ev	-4951.98109
PM7_Electronic_Energy_ev	-56533.14857
PM7_Dipole_Debye	2.31372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	1.447
PM7_COSMO_Area_square_ang	432.38
PM7_COSMO_Volue_cubic_ang	597.59
PM7_Electron_Affinity_ev	-1.447
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	10.556
PM7_Global_Hardness_ev	5.278
PM7_Global_Softness_ev	0.189465706707086
PM7_Chemical_Potential_ev	-3.831
PM7_Electronigativity_ev	3.831
PM7_Back_Donation_Energy_ev	-1.3195
PM7_Electrophilicity_ev	1.3903525009473285
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{S},8~{a}~{S},12~{S},12~{a}~{R},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-diol
SMILES	C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C1)C)O)C)C)(C)C)O)C)C)C
Canonical_SMILES	CC1=CC[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/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3
InChI_3D	1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:23,24,29,30,26,25,27,28,4,5,1,6,7,3,9,8,10,2,11,12,14,13,16,17,15,22,19,18,20,21,31,32/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s2;s4;s5;s6;s11s12;s7;s10;s3s15s17;s9s13s14;s8s13;s10s12s20;s14s16;s2;s11;s18;s19;s20;s21;s22;s22;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;/rC:;.0015,1.0247,0;.8855,-.5114,0;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;.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;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;3.5317,1.0396,0;7.0072,3.0915,0;-.8646,1.5245,0;.2384,2.3003,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;3.524,2.0396,0;8.7278,3.411,0;7.6207,1.4526,0;7.5777,5.7478,0;3.7838,-1.8421,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;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;1.2033,1.9201,0;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;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;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;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;8.0691,5.8403,0;3.6138,-2.3123,0;
Duplicates	ChEBI191989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191989.sdf