CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191777_s0 (105531)

Formula C₃₀H₄₈O

MW 424.71

InChIKey CJRZLPSJKBMUPM-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 8.15

logP 8.233

PSA 17.07

MR 134.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.02432

PM7_Total_Energy_ev -4629.3422

PM7_Electronic_Energy_ev -52831.99884

PM7_Dipole_Debye 3.35648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 419.04

PM7_COSMO_Volue_cubic_ang 580.61

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 10.207

PM7_Global_Hardness_ev 5.1035

PM7_Global_Softness_ev 0.19594396002743217

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.275875

PM7_Electrophilicity_ev 1.6121477662388557

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

SMILES C1=C(C(C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C1)C)C)C)(C)C)C)C)C

Canonical_SMILES CC1=CC[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/h11,20-23,25H,9-10,12-18H2,1-8H3

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/h11,20-23,25H,9-10,12-18H2,1-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30+/m0/s1

AuxInfo 1/0/N:23,24,25,26,27,28,29,30,7,8,1,9,5,4,6,10,11,12,2,13,14,15,16,3,17,18,19,20,21,22,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s7;;s9;;s11;s2;s7;s9;s8;s13s14;s3s15;s4s11s17;s6s15s16;s12s14;s10s16s21;s2;s13;s18;s18;s19;s20;s21;s22;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:;.0015,1.0247,0;6.9982,4.0965,0;.8855,-.5114,0;6.1179,4.5898,0;5.2574,4.0777,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;5.281,1.0517,0;2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;6.1432,2.582,0;4.3987,2.5674,0;1.7692,1.0293,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;-.8646,1.5245,0;.2384,2.3003,0;8.7278,3.411,0;7.3578,2.155,0;.9027,.5026,0;6.1298,3.586,0;3.524,2.0396,0;5.2662,2.057,0;7.8587,4.6059,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;5.7915,4.9686,0;6.4343,4.977,0;4.7661,3.985,0;5.0805,4.5454,0;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;5.6042,.6702,0;4.9615,.6671,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;1.2033,1.9201,0;2.6518,1.0422,0;6.1389,3.082,0;4.3943,3.0674,0;2.2028,.7804,0;-.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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.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;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;

Duplicates ChEBI191777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	CJRZLPSJKBMUPM-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	8.15
logP	8.233
PSA	17.07
MR	134.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.02432
PM7_Total_Energy_ev	-4629.3422
PM7_Electronic_Energy_ev	-52831.99884
PM7_Dipole_Debye	3.35648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	419.04
PM7_COSMO_Volue_cubic_ang	580.61
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	10.207
PM7_Global_Hardness_ev	5.1035
PM7_Global_Softness_ev	0.19594396002743217
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.275875
PM7_Electrophilicity_ev	1.6121477662388557
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-1,2,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydropicen-3-one
SMILES	C1=C(C(C2C3CCC4C5(CCC(=O)C(C5CCC4(C3(CCC2(C1)C)C)C)(C)C)C)C)C
Canonical_SMILES	CC1=CC[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/h11,20-23,25H,9-10,12-18H2,1-8H3
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/h11,20-23,25H,9-10,12-18H2,1-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30+/m0/s1
AuxInfo	1/0/N:23,24,25,26,27,28,29,30,7,8,1,9,5,4,6,10,11,12,2,13,14,15,16,3,17,18,19,20,21,22,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;s7;;s9;;s11;s2;s7;s9;s8;s13s14;s3s15;s4s11s17;s6s15s16;s12s14;s10s16s21;s2;s13;s18;s18;s19;s20;s21;s22;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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;/rC:;.0015,1.0247,0;6.9982,4.0965,0;.8855,-.5114,0;6.1179,4.5898,0;5.2574,4.0777,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;5.281,1.0517,0;2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;6.1432,2.582,0;4.3987,2.5674,0;1.7692,1.0293,0;7.0072,3.0915,0;1.7702,.0051,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;-.8646,1.5245,0;.2384,2.3003,0;8.7278,3.411,0;7.3578,2.155,0;.9027,.5026,0;6.1298,3.586,0;3.524,2.0396,0;5.2662,2.057,0;7.8587,4.6059,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;5.7915,4.9686,0;6.4343,4.977,0;4.7661,3.985,0;5.0805,4.5454,0;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;5.6042,.6702,0;4.9615,.6671,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;1.2033,1.9201,0;2.6518,1.0422,0;6.1389,3.082,0;4.3943,3.0674,0;2.2028,.7804,0;-.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;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;.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;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;
Duplicates	ChEBI191777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191777_s0.sdf