CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192000_s0 (105701)

Formula C₃₁H₄₈O₃

MW 468.72

InChIKey PPMUFCXCVKVCSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.29

logP 7.5302

PSA 43.37

MR 140.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.19217

PM7_Total_Energy_ev -5342.81652

PM7_Electronic_Energy_ev -61166.28731

PM7_Dipole_Debye 4.77053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 441.03

PM7_COSMO_Volue_cubic_ang 618.13

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 1.6127286205521778

OPENEYE_Name methyl (4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-1~{H}-picene-4~{a}-carboxylate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C(=O)OC)(C)C

Canonical_SMILES COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C

InChI 1/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3

InChI_3D 1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22+,23+,28+,29-,30-,31+/m1/s1

AuxInfo 1/0/N:29,30,25,26,27,24,28,31,1,5,8,6,7,12,13,9,11,10,14,2,15,17,16,3,4,23,19,21,18,22,20,32,33,34/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s9;;s8;s11;;s2s14;s5;s8;s2s9;s3s17;s4s10s11s15;s7s16s17;s12s16s18;s13s14;s18;s19;s19;s21;s22;s23;s23;;d3;d4;s4s31;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;8.5511,.2337,0;-.8664,-.4993,0;8.5288,2.2335,0;7.6795,.724,0;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;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4592,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.3059,-.2021,0;8.7962,.6694,0;8.9868,-.0115,0;

Duplicates ChEBI192000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.sdf

Formula	C₃₁H₄₈O₃
MW	468.72
InChIKey	PPMUFCXCVKVCSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.29
logP	7.5302
PSA	43.37
MR	140.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.19217
PM7_Total_Energy_ev	-5342.81652
PM7_Electronic_Energy_ev	-61166.28731
PM7_Dipole_Debye	4.77053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	441.03
PM7_COSMO_Volue_cubic_ang	618.13
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	1.6127286205521778
OPENEYE_Name	methyl (4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C(=O)OC)(C)C
Canonical_SMILES	COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C
InChI	1/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3
InChI_3D	1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22+,23+,28+,29-,30-,31+/m1/s1
AuxInfo	1/0/N:29,30,25,26,27,24,28,31,1,5,8,6,7,12,13,9,11,10,14,2,15,17,16,3,4,23,19,21,18,22,20,32,33,34/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;s9;;s8;s11;;s2s14;s5;s8;s2s9;s3s17;s4s10s11s15;s7s16s17;s12s16s18;s13s14;s18;s19;s19;s21;s22;s23;s23;;d3;d4;s4s31;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;3.5418,.0098,0;6.9982,4.0965,0;5.2574,4.0777,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;5.2662,2.057,0;1.5307,-1.2754,0;-.2373,-1.8537,0;2.6365,.5315,0;3.524,2.0396,0;4.9756,5.9155,0;7.2253,5.9448,0;8.5511,.2337,0;-.8664,-.4993,0;8.5288,2.2335,0;7.6795,.724,0;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;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;4.0336,.1002,0;3.715,-.4592,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;1.1487,-1.598,0;1.9127,-.9528,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.6209,-1.5329,0;-.5581,-2.2372,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.3544,6.2419,0;4.6492,6.2943,0;4.5968,5.5892,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;8.3059,-.2021,0;8.7962,.6694,0;8.9868,-.0115,0;
Duplicates	ChEBI192000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192000_s0.sdf