CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186160 (2527985)

Formula C₃₀H₄₈O₆

MW 504.71

InChIKey YIHCHRRBCYFRLT-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 4.0051

PSA 118.22

MR 140.399

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.50913

PM7_Total_Energy_ev -6106.0627

PM7_Electronic_Energy_ev -67844.55587

PM7_Dipole_Debye 3.54825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.648

PM7_COSMO_Area_square_ang 455.22

PM7_COSMO_Volue_cubic_ang 636.33

PM7_Electron_Affinity_ev -0.648

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 10.052

PM7_Global_Hardness_ev 5.026

PM7_Global_Softness_ev 0.19896538002387584

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.2565

PM7_Electrophilicity_ev 1.9067731794667728

OPENEYE_Name (1~{R},2~{S},3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{S},12~{a}~{R},14~{b}~{S})-3,10-dihydroxy-4~{a},9-bis(hydroxymethyl)-1,6~{a},6~{b},9,12~{a}-pentamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-2-carboxylic acid

SMILES C1=C2C3C(C(C(CC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)CO)O)C(=O)O)C

Canonical_SMILES OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O)[C@@H]2[C@H]([C@@H]([C@H](C1)O)C(=O)O)C)C

InChI 1/C30H48O6/c1-17-23(25(35)36)19(33)14-30(16-32)13-12-28(4)18(24(17)30)6-7-21-26(2)10-9-22(34)27(3,15-31)20(26)8-11-29(21,28)5/h6,17,19-24,31-34H,7-16H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H48O6/c1-17-23(25(35)36)19(33)14-30(16-32)13-12-28(4)18(24(17)30)6-7-21-26(2)10-9-22(34)27(3,15-31)20(26)8-11-29(21,28)5/h6,17,19-24,31-34H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20+,21+,22-,23-,24-,26-,27+,28+,29+,30-/m0/s1

AuxInfo 1/1/N:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,2,18,15,14,17,13,12,3,21,23,19,22,20,36,35,34,33,31,32/E:(35,36)/F:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,2,18,15,14,17,13,12,3,21,23,19,22,20,36,35,34,33,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s2;s3;s4;s5;s12s13;s6;s11s13;s2s7;s10s11s12;s9s14s15;s8s14s19;s15s17;s16;s19;s21;s22;s23;s20;s23;d3;s3;s17;s18;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:3.5105,3.0678,0;4.3987,2.5674,0;4.9756,5.9155,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;5.281,1.0517,0;3.5418,.0098,0;.8832,1.536,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2686,3.0777,0;6.1179,4.5898,0;2.6493,1.5422,0;1.7702,.0051,0;5.2574,4.0777,0;;6.9982,4.0965,0;4.4023,1.5534,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;4.2747,3.8924,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;1.5307,-1.2754,0;7.6684,1.7239,0;-.2373,-1.8537,0;5.3053,6.8596,0;3.9931,5.729,0;-1.7231,.3056,0;7.5777,5.7478,0;8.5399,1.2336,0;-.879,-2.6207,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;5.6042,.6702,0;4.9615,.6671,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6992,3.3318,0;6.4343,4.977,0;2.2147,1.7893,0;1.3365,.2538,0;5.0805,4.5454,0;-.1713,-.4697,0;7.4915,4.0147,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;7.9136,2.1597,0;7.4232,1.2882,0;.1462,-2.1745,0;-.6208,-1.5329,0;3.6667,6.1078,0;-2.0449,-.0771,0;8.0691,5.8403,0;8.9701,1.4884,0;-.7072,-3.0903,0;

Duplicates CHEMBL5186160;CHEMBL5192256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.sdf

Formula	C₃₀H₄₈O₆
MW	504.71
InChIKey	YIHCHRRBCYFRLT-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	4.0051
PSA	118.22
MR	140.399
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.50913
PM7_Total_Energy_ev	-6106.0627
PM7_Electronic_Energy_ev	-67844.55587
PM7_Dipole_Debye	3.54825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.648
PM7_COSMO_Area_square_ang	455.22
PM7_COSMO_Volue_cubic_ang	636.33
PM7_Electron_Affinity_ev	-0.648
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	10.052
PM7_Global_Hardness_ev	5.026
PM7_Global_Softness_ev	0.19896538002387584
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.2565
PM7_Electrophilicity_ev	1.9067731794667728
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{S},10~{S},12~{a}~{R},14~{b}~{S})-3,10-dihydroxy-4~{a},9-bis(hydroxymethyl)-1,6~{a},6~{b},9,12~{a}-pentamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3C(C(C(CC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)O)C)C)C)CO)O)C(=O)O)C
Canonical_SMILES	OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O)[C@@H]2[C@H]([C@@H]([C@H](C1)O)C(=O)O)C)C
InChI	1/C30H48O6/c1-17-23(25(35)36)19(33)14-30(16-32)13-12-28(4)18(24(17)30)6-7-21-26(2)10-9-22(34)27(3,15-31)20(26)8-11-29(21,28)5/h6,17,19-24,31-34H,7-16H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H48O6/c1-17-23(25(35)36)19(33)14-30(16-32)13-12-28(4)18(24(17)30)6-7-21-26(2)10-9-22(34)27(3,15-31)20(26)8-11-29(21,28)5/h6,17,19-24,31-34H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20+,21+,22-,23-,24-,26-,27+,28+,29+,30-/m0/s1
AuxInfo	1/1/N:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,2,18,15,14,17,13,12,3,21,23,19,22,20,36,35,34,33,31,32/E:(35,36)/F:24,26,28,25,27,1,4,5,6,9,8,7,10,11,30,29,16,2,18,15,14,17,13,12,3,21,23,19,22,20,36,35,34,33,32,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;s7;;s2;s3;s4;s5;s12s13;s6;s11s13;s2s7;s10s11s12;s9s14s15;s8s14s19;s15s17;s16;s19;s21;s22;s23;s20;s23;d3;s3;s17;s18;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;s33;s34;s35;s36;/rC:3.5105,3.0678,0;4.3987,2.5674,0;4.9756,5.9155,0;2.6401,2.5522,0;2.6562,-.5039,0;.0015,1.0247,0;5.281,1.0517,0;3.5418,.0098,0;.8832,1.536,0;6.1565,1.5628,0;7.0072,3.0915,0;5.2686,3.0777,0;6.1179,4.5898,0;2.6493,1.5422,0;1.7702,.0051,0;5.2574,4.0777,0;;6.9982,4.0965,0;4.4023,1.5534,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;4.2747,3.8924,0;5.2662,2.057,0;2.6365,.5315,0;3.524,2.0396,0;1.5307,-1.2754,0;7.6684,1.7239,0;-.2373,-1.8537,0;5.3053,6.8596,0;3.9931,5.729,0;-1.7231,.3056,0;7.5777,5.7478,0;8.5399,1.2336,0;-.879,-2.6207,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;-.4909,.938,0;-.1699,1.4944,0;5.6042,.6702,0;4.9615,.6671,0;4.0336,.1002,0;3.715,-.4593,0;.5608,1.9182,0;1.2033,1.9201,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;5.6992,3.3318,0;6.4343,4.977,0;2.2147,1.7893,0;1.3365,.2538,0;5.0805,4.5454,0;-.1713,-.4697,0;7.4915,4.0147,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;7.9136,2.1597,0;7.4232,1.2882,0;.1462,-2.1745,0;-.6208,-1.5329,0;3.6667,6.1078,0;-2.0449,-.0771,0;8.0691,5.8403,0;8.9701,1.4884,0;-.7072,-3.0903,0;
Duplicates	CHEMBL5186160;CHEMBL5192256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186160.sdf