CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5171 (2195)

Formula C₃₀H₅₀O

MW 426.72

InChIKey OFMXGFHWLZPCFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.63

logP 8.457

PSA 17.07

MR 134.394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.77811

PM7_Total_Energy_ev -4656.86654

PM7_Electronic_Energy_ev -53744.93868

PM7_Dipole_Debye 3.86066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 417.7

PM7_COSMO_Volue_cubic_ang 583.61

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 10.646

PM7_Global_Hardness_ev 5.323

PM7_Global_Softness_ev 0.187863986473793

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.33075

PM7_Electrophilicity_ev 1.7513736614690965

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

SMILES C1(=O)CCC2C(C1C)(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C

Canonical_SMILES O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C

InChI 1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3

InChI_3D 1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

AuxInfo 1/0/N:23,29,30,24,25,26,27,28,2,3,4,5,11,10,6,7,8,9,12,13,1,14,15,16,22,17,18,19,20,21,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;;s6;s7;;s10;;s1;s3;s4;s12;s6s10s16;s5s13s14;s7s14s15;s8s15;s9s16s20;s11s12;s13;s17;s18;s19;s20;s21;s22;s22;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:;.0015,1.0247,0;.8832,1.536,0;3.5418,.0098,0;2.6562,-.5039,0;6.1565,1.5628,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;7.0072,3.0915,0;6.9982,4.0965,0;5.2574,4.0777,0;.8855,-.5114,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2686,3.0777,0;6.1432,2.582,0;1.7702,.0051,0;2.6493,1.5422,0;4.4023,1.5534,0;4.3987,2.5674,0;6.1179,4.5898,0;-.2373,-1.8537,0;7.6684,1.7239,0;.9027,.5026,0;3.5116,2.0487,0;5.2662,2.057,0;4.3834,4.3173,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;7.4988,3.1828,0;7.1825,2.6232,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;1.2081,-.8934,0;2.2028,.7804,0;3.1007,.7862,0;5.6992,3.3318,0;-.6208,-1.5329,0;.1462,-2.1745,0;-.5581,-2.2372,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.2583,2.4798,0;3.7648,1.6175,0;3.9427,2.3019,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.8834,4.313,0;4.8834,4.3217,0;4.3791,4.8173,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;

Duplicates ChEBI5171

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	OFMXGFHWLZPCFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.63
logP	8.457
PSA	17.07
MR	134.394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.77811
PM7_Total_Energy_ev	-4656.86654
PM7_Electronic_Energy_ev	-53744.93868
PM7_Dipole_Debye	3.86066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	417.7
PM7_COSMO_Volue_cubic_ang	583.61
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	10.646
PM7_Global_Hardness_ev	5.323
PM7_Global_Softness_ev	0.187863986473793
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.33075
PM7_Electrophilicity_ev	1.7513736614690965
OPENEYE_Name	(4~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{S})-4,4~{a},6~{a},6~{b},8~{a},11,11,14~{a}-octamethyl-2,4,5,6,6~{a},7,8,9,10,12,12~{a},13,14,14~{b}-tetradecahydro-1~{H}-picen-3-one
SMILES	C1(=O)CCC2C(C1C)(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C
Canonical_SMILES	O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
InChI	1/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3
InChI_3D	1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
AuxInfo	1/0/N:23,29,30,24,25,26,27,28,2,3,4,5,11,10,6,7,8,9,12,13,1,14,15,16,22,17,18,19,20,21,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;;;s6;s7;;s10;;s1;s3;s4;s12;s6s10s16;s5s13s14;s7s14s15;s8s15;s9s16s20;s11s12;s13;s17;s18;s19;s20;s21;s22;s22;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:;.0015,1.0247,0;.8832,1.536,0;3.5418,.0098,0;2.6562,-.5039,0;6.1565,1.5628,0;2.6401,2.5522,0;5.281,1.0517,0;3.5105,3.0678,0;7.0072,3.0915,0;6.9982,4.0965,0;5.2574,4.0777,0;.8855,-.5114,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2686,3.0777,0;6.1432,2.582,0;1.7702,.0051,0;2.6493,1.5422,0;4.4023,1.5534,0;4.3987,2.5674,0;6.1179,4.5898,0;-.2373,-1.8537,0;7.6684,1.7239,0;.9027,.5026,0;3.5116,2.0487,0;5.2662,2.057,0;4.3834,4.3173,0;4.9756,5.9155,0;7.2253,5.9448,0;-.8664,-.4993,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;3.1849,3.4473,0;3.8278,3.4543,0;7.4988,3.1828,0;7.1825,2.6232,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;1.2081,-.8934,0;2.2028,.7804,0;3.1007,.7862,0;5.6992,3.3318,0;-.6208,-1.5329,0;.1462,-2.1745,0;-.5581,-2.2372,0;7.4232,1.2882,0;7.9136,2.1597,0;8.1042,1.4788,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.2583,2.4798,0;3.7648,1.6175,0;3.9427,2.3019,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;3.8834,4.313,0;4.8834,4.3217,0;4.3791,4.8173,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;
Duplicates	ChEBI5171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5171.sdf