CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190654_t0 (2532904)

Formula C₃₀H₄₄O₅

MW 484.67

InChIKey HFPYPTYXYLQUNR-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 6.0743

PSA 94.83

MR 137.951

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.69074

PM7_Total_Energy_ev -5756.43523

PM7_Electronic_Energy_ev -62697.1321

PM7_Dipole_Debye 7.41787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 442.54

PM7_COSMO_Volue_cubic_ang 609.92

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 2.2731816119273986

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(C=C(C(C5(C)C)O)O)C)C)C)C)(C(=O)O)C

Canonical_SMILES O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)C=C(O)[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O

InChI 1/C30H44O5/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(32)23(25)33)19(31)14-17-18-15-27(4,24(34)35)11-10-26(18,3)12-13-29(17,30)6/h14,16,18,21-23,32-33H,8-13,15H2,1-7H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H44O5/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(32)23(25)33)19(31)14-17-18-15-27(4,24(34)35)11-10-26(18,3)12-13-29(17,30)6/h14,16,18,21-23,32-33H,8-13,15H2,1-7H3,(H,34,35)/t18-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1

AuxInfo 1/1/N:29,30,27,26,24,25,28,7,10,12,9,11,8,1,13,2,3,14,5,4,17,16,15,6,23,21,20,18,19,22,31,33,35,32,34/E:(1,2)(34,35)/F:29,30,27,26,24,25,28,7,10,12,9,11,8,1,13,2,3,14,5,4,17,16,15,6,23,21,20,18,19,22,31,33,35,34,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s7;s8;s9;;s3s13;s4;s5;s7;s2s16s17;s3s8;s6s9s13;s11s12s14;s10s16s19;s15s17;s18;s19;s20;s21;s22;s23;s23;d5;d6;s4;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s33;s34;s35;/rC:2.6401,2.5522,0;5.2574,4.0777,0;2.6493,1.5422,0;6.1179,4.5898,0;3.5105,3.0678,0;-1.722,.7214,0;6.1565,1.5628,0;3.5418,.0098,0;;5.281,1.0517,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;6.9982,4.0965,0;4.3987,2.5674,0;6.1432,2.582,0;5.2686,3.0777,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;4.4023,1.5534,0;7.0072,3.0915,0;4.3981,3.5698,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;3.4996,4.0677,0;-2.3645,1.4877,0;6.1049,5.5897,0;-2.0644,-.2182,0;7.3294,5.0401,0;2.2046,2.7978,0;4.8214,4.3224,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;7.4915,4.0147,0;4.833,2.3197,0;6.1389,3.082,0;4.152,3.1346,0;4.6441,4.0051,0;3.9628,3.8159,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;5.6686,5.8341,0;-2.5568,-.3048,0;7.8207,5.1326,0;

Duplicates CHEMBL5190654_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.sdf

Formula	C₃₀H₄₄O₅
MW	484.67
InChIKey	HFPYPTYXYLQUNR-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	6.0743
PSA	94.83
MR	137.951
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.69074
PM7_Total_Energy_ev	-5756.43523
PM7_Electronic_Energy_ev	-62697.1321
PM7_Dipole_Debye	7.41787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	442.54
PM7_COSMO_Volue_cubic_ang	609.92
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	2.2731816119273986
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{b}~{R})-10,11-dihydroxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-3,4,5,6,6~{a},7,8,8~{a},10,14~{b}-decahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(C=C(C(C5(C)C)O)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)C=C(O)[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O
InChI	1/C30H44O5/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(32)23(25)33)19(31)14-17-18-15-27(4,24(34)35)11-10-26(18,3)12-13-29(17,30)6/h14,16,18,21-23,32-33H,8-13,15H2,1-7H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H44O5/c1-25(2)21-8-9-30(7)22(28(21,5)16-20(32)23(25)33)19(31)14-17-18-15-27(4,24(34)35)11-10-26(18,3)12-13-29(17,30)6/h14,16,18,21-23,32-33H,8-13,15H2,1-7H3,(H,34,35)/t18-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1
AuxInfo	1/1/N:29,30,27,26,24,25,28,7,10,12,9,11,8,1,13,2,3,14,5,4,17,16,15,6,23,21,20,18,19,22,31,33,35,32,34/E:(1,2)(34,35)/F:29,30,27,26,24,25,28,7,10,12,9,11,8,1,13,2,3,14,5,4,17,16,15,6,23,21,20,18,19,22,31,33,35,34,32/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s7;s8;s9;;s3s13;s4;s5;s7;s2s16s17;s3s8;s6s9s13;s11s12s14;s10s16s19;s15s17;s18;s19;s20;s21;s22;s23;s23;d5;d6;s4;s6;s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s33;s34;s35;/rC:2.6401,2.5522,0;5.2574,4.0777,0;2.6493,1.5422,0;6.1179,4.5898,0;3.5105,3.0678,0;-1.722,.7214,0;6.1565,1.5628,0;3.5418,.0098,0;;5.281,1.0517,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;6.9982,4.0965,0;4.3987,2.5674,0;6.1432,2.582,0;5.2686,3.0777,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;4.4023,1.5534,0;7.0072,3.0915,0;4.3981,3.5698,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;3.4996,4.0677,0;-2.3645,1.4877,0;6.1049,5.5897,0;-2.0644,-.2182,0;7.3294,5.0401,0;2.2046,2.7978,0;4.8214,4.3224,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;7.4915,4.0147,0;4.833,2.3197,0;6.1389,3.082,0;4.152,3.1346,0;4.6441,4.0051,0;3.9628,3.8159,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;5.518,1.6251,0;5.0144,2.489,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;5.6686,5.8341,0;-2.5568,-.3048,0;7.8207,5.1326,0;
Duplicates	CHEMBL5190654_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190654_t0.sdf