CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191763_s0 (105514)

Formula C₃₀H₄₈O

MW 424.71

InChIKey LGVXVLHBYPSFGC-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 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.73

logP 8.089

PSA 20.23

MR 134.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.52299

PM7_Total_Energy_ev -4629.31984

PM7_Electronic_Energy_ev -52601.35429

PM7_Dipole_Debye 1.9476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 419.14

PM7_COSMO_Volue_cubic_ang 584.79

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -3.754

PM7_Electronigativity_ev 3.754

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 1.440069078275087

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

SMILES C1=C2C3=C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@@]2(C(=C1C)C1=CC[C@H]3[C@]([C@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CC[C@H](C1(C)C)O)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/h9,19,22-24,31H,10-18H2,1-8H3

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/h9,19,22-24,31H,10-18H2,1-8H3/t19-,22-,23+,24+,27-,28+,29-,30-/m0/s1

AuxInfo 1/0/N:24,23,29,30,26,27,25,28,1,5,6,7,8,9,13,12,11,10,14,4,2,16,15,17,3,22,19,20,18,21,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;;;s6;;s10;s7;s8;s4s6;s5;s7;s8;s2s10;s3s9s11;s13s15s16;s12s15s18;s16s17;s4;s14;s18;s19;s20;s21;s22;s22;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7692,1.0293,0;.8832,1.536,0;3.5105,3.0678,0;;6.1565,1.5628,0;6.1179,4.5898,0;.8855,-.5114,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.0015,1.0247,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;.8779,3.286,0;-.3413,1.9641,0;3.524,2.0396,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.4909,.938,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;.3779,3.2845,0;1.3779,3.2875,0;.8764,3.786,0;.1285,2.1355,0;-.811,1.7927,0;-.5126,2.4338,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;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;8.0691,5.8403,0;

Duplicates ChEBI191763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	LGVXVLHBYPSFGC-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	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.73
logP	8.089
PSA	20.23
MR	134.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.52299
PM7_Total_Energy_ev	-4629.31984
PM7_Electronic_Energy_ev	-52601.35429
PM7_Dipole_Debye	1.9476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	419.14
PM7_COSMO_Volue_cubic_ang	584.79
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-3.754
PM7_Electronigativity_ev	3.754
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	1.440069078275087
OPENEYE_Name	(3~{R},4~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},11~{S},14~{a}~{R},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,7,8,9,10,11,14,14~{a}-dodecahydro-1~{H}-picen-3-ol
SMILES	C1=C2C3=C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)O)C)C)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@@]2(C(=C1C)C1=CC[C@H]3[C@]([C@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CC[C@H](C1(C)C)O)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/h9,19,22-24,31H,10-18H2,1-8H3
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/h9,19,22-24,31H,10-18H2,1-8H3/t19-,22-,23+,24+,27-,28+,29-,30-/m0/s1
AuxInfo	1/0/N:24,23,29,30,26,27,25,28,1,5,6,7,8,9,13,12,11,10,14,4,2,16,15,17,3,22,19,20,18,21,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;;;;s6;;s10;s7;s8;s4s6;s5;s7;s8;s2s10;s3s9s11;s13s15s16;s12s15s18;s16s17;s4;s14;s18;s19;s20;s21;s22;s22;s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;/rC:2.6401,2.5522,0;2.6493,1.5422,0;1.7692,1.0293,0;.8832,1.536,0;3.5105,3.0678,0;;6.1565,1.5628,0;6.1179,4.5898,0;.8855,-.5114,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.0015,1.0247,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;.8779,3.286,0;-.3413,1.9641,0;3.524,2.0396,0;.9027,.5026,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.4909,.938,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;.3779,3.2845,0;1.3779,3.2875,0;.8764,3.786,0;.1285,2.1355,0;-.811,1.7927,0;-.5126,2.4338,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;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;8.0691,5.8403,0;
Duplicates	ChEBI191763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191763_s0.sdf