CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192171_s0 (105825)

Formula C₃₀H₄₈O

MW 424.71

InChIKey DIFWJJFSELKWGA-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 8.11

logP 8.233

PSA 17.07

MR 134.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.5817

PM7_Total_Energy_ev -4629.61678

PM7_Electronic_Energy_ev -53023.82013

PM7_Dipole_Debye 3.64952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev 0.999

PM7_COSMO_Area_square_ang 412.02

PM7_COSMO_Volue_cubic_ang 579.94

PM7_Electron_Affinity_ev -0.999

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.0085

PM7_Electronigativity_ev 4.0085

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 1.6044006240639042

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

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C)C)C

Canonical_SMILES C[C@H]1CC[C@@]2([C@@H]([C@H]1C)C1=CC[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/h9,19-20,22-23,25H,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/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20-,22-,23-,25-,27-,28+,29-,30-/m0/s1

AuxInfo 1/0/N:23,24,26,27,29,28,25,30,1,4,8,7,5,11,6,10,12,9,16,17,2,15,14,3,13,19,21,20,18,22,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;;;s7;s8;s9;s2;s4;s7;s8;s13s16;s2s9;s3s15;s6s14s15;s11s12s13;s10s14s18;s16;s17;s18;s19;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:3.5105,3.0678,0;4.3987,2.5674,0;;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;6.9982,4.0965,0;5.281,1.0517,0;3.5418,.0098,0;7.0072,3.0915,0;6.1565,1.5628,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;5.2574,4.0777,0;4.4023,1.5534,0;.8855,-.5114,0;1.7692,1.0293,0;6.1432,2.582,0;3.5317,1.0396,0;4.9756,5.9155,0;4.2747,3.8924,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;6.1346,3.582,0;3.524,2.0396,0;-.8664,-.4993,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;4.0336,.1002,0;3.715,-.4593,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.8333,3.3238,0;2.2147,1.7893,0;1.3365,.2538,0;6.4343,4.977,0;5.0805,4.5454,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;

Duplicates ChEBI192171_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	DIFWJJFSELKWGA-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	8.11
logP	8.233
PSA	17.07
MR	134.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.5817
PM7_Total_Energy_ev	-4629.61678
PM7_Electronic_Energy_ev	-53023.82013
PM7_Dipole_Debye	3.64952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	0.999
PM7_COSMO_Area_square_ang	412.02
PM7_COSMO_Volue_cubic_ang	579.94
PM7_Electron_Affinity_ev	-0.999
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.0085
PM7_Electronigativity_ev	4.0085
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	1.6044006240639042
OPENEYE_Name	(4~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{S},11~{S},12~{S},12~{a}~{R},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-1,2,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydropicen-3-one
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C)C)C
Canonical_SMILES	C[C@H]1CC[C@@]2([C@@H]([C@H]1C)C1=CC[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/h9,19-20,22-23,25H,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/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20-,22-,23-,25-,27-,28+,29-,30-/m0/s1
AuxInfo	1/0/N:23,24,26,27,29,28,25,30,1,4,8,7,5,11,6,10,12,9,16,17,2,15,14,3,13,19,21,20,18,22,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s5;;;;s7;s8;s9;s2;s4;s7;s8;s13s16;s2s9;s3s15;s6s14s15;s11s12s13;s10s14s18;s16;s17;s18;s19;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:3.5105,3.0678,0;4.3987,2.5674,0;;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;6.9982,4.0965,0;5.281,1.0517,0;3.5418,.0098,0;7.0072,3.0915,0;6.1565,1.5628,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;5.2574,4.0777,0;4.4023,1.5534,0;.8855,-.5114,0;1.7692,1.0293,0;6.1432,2.582,0;3.5317,1.0396,0;4.9756,5.9155,0;4.2747,3.8924,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;6.1346,3.582,0;3.524,2.0396,0;-.8664,-.4993,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;4.0336,.1002,0;3.715,-.4593,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.8333,3.3238,0;2.2147,1.7893,0;1.3365,.2538,0;6.4343,4.977,0;5.0805,4.5454,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;5.6346,3.5777,0;6.6346,3.5863,0;6.1303,4.0819,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;
Duplicates	ChEBI192171_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192171_s0.sdf