CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191736_s0 (105494)

Formula C₃₀H₄₈O

MW 424.71

InChIKey ZYOCVAPRXVCQQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 83

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 8.5

logP 8.233

PSA 17.07

MR 134.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.45139

PM7_Total_Energy_ev -4629.16617

PM7_Electronic_Energy_ev -53137.56553

PM7_Dipole_Debye 3.44161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev 0.977

PM7_COSMO_Area_square_ang 414.54

PM7_COSMO_Volue_cubic_ang 582.41

PM7_Electron_Affinity_ev -0.977

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 1.7495281676783005

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

SMILES C1(=C)CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C

Canonical_SMILES C=C1CC[C@]2([C@@H]([C@H]1C)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C

InChI 1/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3

InChI_3D 1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30+/m0/s1

AuxInfo 1/0/N:3,24,25,26,27,28,29,30,8,9,4,10,5,6,7,11,12,13,1,14,15,16,17,2,18,19,20,21,22,23,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;s4;s5;;s8;;s10;;s12;s1;s8;s10;s9;s14s15;s2s16;s6s12s18;s7s16s17;s13s15;s11s17s22;s14;s19;s19;s20;s21;s22;s23;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:6.1179,4.5898,0;;6.0951,6.3397,0;6.9982,4.0965,0;.0015,1.0247,0;7.0072,3.0915,0;.8832,1.536,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;3.5418,.0098,0;6.1565,1.5628,0;5.281,1.0517,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;2.6493,1.5422,0;5.2686,3.0777,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;4.4023,1.5534,0;3.5317,1.0396,0;4.6383,5.7145,0;2.0146,-1.8484,0;.2439,-1.2784,0;7.6684,1.7239,0;2.6365,.5315,0;3.533,2.0477,0;5.0556,.1793,0;-.8664,-.4993,0;5.6589,6.584,0;6.5248,6.5953,0;7.1638,4.5683,0;7.4915,4.0147,0;-.4909,.938,0;-.1699,1.4944,0;7.4988,3.1828,0;7.1825,2.6232,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;4.833,2.3197,0;1.3365,.2538,0;2.2147,1.7893,0;5.6992,3.3318,0;5.1059,5.8914,0;4.1706,5.5376,0;4.4614,6.1822,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;7.9136,2.1597,0;7.4232,1.2882,0;8.1042,1.4788,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;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;

Duplicates ChEBI191736_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	ZYOCVAPRXVCQQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	83
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	8.5
logP	8.233
PSA	17.07
MR	134.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.45139
PM7_Total_Energy_ev	-4629.16617
PM7_Electronic_Energy_ev	-53137.56553
PM7_Dipole_Debye	3.44161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	0.977
PM7_COSMO_Area_square_ang	414.54
PM7_COSMO_Volue_cubic_ang	582.41
PM7_Electron_Affinity_ev	-0.977
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	1.7495281676783005
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{R},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},12,14~{b}-heptamethyl-11-methylene-2,4~{a},5,6,6~{a},7,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picen-3-one
SMILES	C1(=C)CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C
Canonical_SMILES	C=C1CC[C@]2([C@@H]([C@H]1C)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C
InChI	1/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3
InChI_3D	1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30+/m0/s1
AuxInfo	1/0/N:3,24,25,26,27,28,29,30,8,9,4,10,5,6,7,11,12,13,1,14,15,16,17,2,18,19,20,21,22,23,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;s4;s5;;s8;;s10;;s12;s1;s8;s10;s9;s14s15;s2s16;s6s12s18;s7s16s17;s13s15;s11s17s22;s14;s19;s19;s20;s21;s22;s23;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:6.1179,4.5898,0;;6.0951,6.3397,0;6.9982,4.0965,0;.0015,1.0247,0;7.0072,3.0915,0;.8832,1.536,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;3.5418,.0098,0;6.1565,1.5628,0;5.281,1.0517,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;2.6493,1.5422,0;5.2686,3.0777,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;4.4023,1.5534,0;3.5317,1.0396,0;4.6383,5.7145,0;2.0146,-1.8484,0;.2439,-1.2784,0;7.6684,1.7239,0;2.6365,.5315,0;3.533,2.0477,0;5.0556,.1793,0;-.8664,-.4993,0;5.6589,6.584,0;6.5248,6.5953,0;7.1638,4.5683,0;7.4915,4.0147,0;-.4909,.938,0;-.1699,1.4944,0;7.4988,3.1828,0;7.1825,2.6232,0;.5608,1.9182,0;1.2033,1.9201,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;4.833,2.3197,0;1.3365,.2538,0;2.2147,1.7893,0;5.6992,3.3318,0;5.1059,5.8914,0;4.1706,5.5376,0;4.4614,6.1822,0;1.6326,-2.171,0;2.3966,-1.5258,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;7.9136,2.1597,0;7.4232,1.2882,0;8.1042,1.4788,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;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;
Duplicates	ChEBI191736_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191736_s0.sdf