CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191761 (105512)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey YXTURDGNXCWFHX-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 4

Unbranched_Chain 2

Chiral_Centers 9

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 6.3

logP 6.1121

PSA 60.69

MR 137.205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.55849

PM7_Total_Energy_ev -5247.15355

PM7_Electronic_Energy_ev -59746.44174

PM7_Dipole_Debye 2.22042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev 1.439

PM7_COSMO_Area_square_ang 438.04

PM7_COSMO_Volue_cubic_ang 611.84

PM7_Electron_Affinity_ev -1.439

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -3.78

PM7_Electronigativity_ev 3.78

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.3688829277639394

OPENEYE_Name (3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-3,9-diol

SMILES C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)CO)O)(C)C

Canonical_SMILES OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(C[C@@H]1O)(C)C)C

InChI 1/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3

InChI_3D 1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

AuxInfo 1/0/N:26,27,28,29,24,23,25,1,3,4,5,8,7,6,9,10,11,30,2,12,14,13,15,16,21,22,19,17,20,18,33,31,32/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;;s2s10;s3;s4;s5;s11;s2s6;s9s12s16;s8s13s14;s7s13s17;s10s11;s14s15;s17;s19;s20;s21;s21;s22;s22;s18;s15;s16;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s31;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8832,1.536,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;1.7763,-1.7449,0;7.5777,5.7478,0;-.2373,-1.8537,0;1.7798,-2.7449,0;2.2046,2.7978,0;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;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;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;1.2081,-.8934,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.6354,.229,0;-2.2144,.6347,0;-1.8087,1.2138,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.0691,5.8403,0;-.0656,-2.3233,0;2.2137,-2.9934,0;

Duplicates ChEBI191761

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	YXTURDGNXCWFHX-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	4
Unbranched_Chain	2
Chiral_Centers	9
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	6.3
logP	6.1121
PSA	60.69
MR	137.205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.55849
PM7_Total_Energy_ev	-5247.15355
PM7_Electronic_Energy_ev	-59746.44174
PM7_Dipole_Debye	2.22042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	1.439
PM7_COSMO_Area_square_ang	438.04
PM7_COSMO_Volue_cubic_ang	611.84
PM7_Electron_Affinity_ev	-1.439
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-3.78
PM7_Electronigativity_ev	3.78
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.3688829277639394
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-3,9-diol
SMILES	C1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)CO)O)(C)C
Canonical_SMILES	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(C[C@@H]1O)(C)C)C
InChI	1/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3
InChI_3D	1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
AuxInfo	1/0/N:26,27,28,29,24,23,25,1,3,4,5,8,7,6,9,10,11,30,2,12,14,13,15,16,21,22,19,17,20,18,33,31,32/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;;s2s10;s3;s4;s5;s11;s2s6;s9s12s16;s8s13s14;s7s13s17;s10s11;s14s15;s17;s19;s20;s21;s21;s22;s22;s18;s15;s16;s30;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s31;s32;s33;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8832,1.536,0;;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;.8855,-.5114,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;1.7763,-1.7449,0;7.5777,5.7478,0;-.2373,-1.8537,0;1.7798,-2.7449,0;2.2046,2.7978,0;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;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;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;-.1713,-.4697,0;-.4923,.0873,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;1.2081,-.8934,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.6354,.229,0;-2.2144,.6347,0;-1.8087,1.2138,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;2.2763,-1.7431,0;1.2763,-1.7466,0;8.0691,5.8403,0;-.0656,-2.3233,0;2.2137,-2.9934,0;
Duplicates	ChEBI191761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191761.sdf