CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197741 (2540636)

Formula C₃₇H₅₄O₃

MW 546.83

InChIKey FUFAPKOCRZYSHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.97

logP 8.7483

PSA 46.53

MR 165.721

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.82161

PM7_Total_Energy_ev -6160.75938

PM7_Electronic_Energy_ev -75564.58511

PM7_Dipole_Debye 3.30262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 517.95

PM7_COSMO_Volue_cubic_ang 720.32

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.947

PM7_Global_Hardness_ev 4.4735

PM7_Global_Softness_ev 0.22353861629596514

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.118375

PM7_Electrophilicity_ev 2.2567947077232593

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

SMILES c1ccc(cc1)COC(=O)C23CCC(C(C2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)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)CC[C@@H](C1(C)C)O)C(=O)OCc1ccccc1

InChI 1/C37H54O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-31,38H,14-23H2,1-7H3

InChI_3D 1S/C37H54O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-31,38H,14-23H2,1-7H3/t24-,25+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1

AuxInfo 1/0/N:30,31,35,36,33,32,34,1,2,3,4,5,7,10,12,11,13,18,17,15,14,16,37,22,23,6,8,21,20,24,19,9,29,27,25,28,26,39,38,40/E:(3,4)(9,10)(11,12)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;s12;s14;s11;s13;s8;s10;s11;s12;s19s22;s13;s8s14;s9s15s16s19;s18s20s21;s17s20s25;s21s24;s22;s23;s25;s27;s28;s29;s29;s6;d9;s24;s9s37;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s39;/rC:2.6581,-6.2522,0;1.7888,-5.7578,0;3.5238,-5.7517,0;1.7853,-4.7526,0;3.5203,-4.7465,0;2.6511,-4.2419,0;2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;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;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;2.6476,-3.2419,0;.912,-2.2479,0;7.5777,5.7478,0;2.6441,-2.2419,0;2.6598,-6.7522,0;1.3571,-6.0099,0;3.9574,-6.0008,0;1.3507,-4.5054,0;3.9532,-4.4963,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;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;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;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;2.1476,-3.2436,0;3.1476,-3.2401,0;8.0691,5.8403,0;

Duplicates CHEMBL5197741

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.sdf

Formula	C₃₇H₅₄O₃
MW	546.83
InChIKey	FUFAPKOCRZYSHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.97
logP	8.7483
PSA	46.53
MR	165.721
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.82161
PM7_Total_Energy_ev	-6160.75938
PM7_Electronic_Energy_ev	-75564.58511
PM7_Dipole_Debye	3.30262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	517.95
PM7_COSMO_Volue_cubic_ang	720.32
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.947
PM7_Global_Hardness_ev	4.4735
PM7_Global_Softness_ev	0.22353861629596514
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.118375
PM7_Electrophilicity_ev	2.2567947077232593
OPENEYE_Name	benzyl (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	c1ccc(cc1)COC(=O)C23CCC(C(C2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)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)CC[C@@H](C1(C)C)O)C(=O)OCc1ccccc1
InChI	1/C37H54O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-31,38H,14-23H2,1-7H3
InChI_3D	1S/C37H54O3/c1-24-15-20-37(32(39)40-23-26-11-9-8-10-12-26)22-21-35(6)27(31(37)25(24)2)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-13,24-25,28-31,38H,14-23H2,1-7H3/t24-,25+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
AuxInfo	1/0/N:30,31,35,36,33,32,34,1,2,3,4,5,7,10,12,11,13,18,17,15,14,16,37,22,23,6,8,21,20,24,19,9,29,27,25,28,26,39,38,40/E:(3,4)(9,10)(11,12)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;s12;s14;s11;s13;s8;s10;s11;s12;s19s22;s13;s8s14;s9s15s16s19;s18s20s21;s17s20s25;s21s24;s22;s23;s25;s27;s28;s29;s29;s6;d9;s24;s9s37;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s39;/rC:2.6581,-6.2522,0;1.7888,-5.7578,0;3.5238,-5.7517,0;1.7853,-4.7526,0;3.5203,-4.7465,0;2.6511,-4.2419,0;2.6401,2.5522,0;2.6493,1.5422,0;1.7763,-1.7449,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;3.5418,.0098,0;.8855,-.5114,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;.8832,1.536,0;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;-1.722,.7214,0;1.5234,2.3042,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.3578,2.155,0;2.6476,-3.2419,0;.912,-2.2479,0;7.5777,5.7478,0;2.6441,-2.2419,0;2.6598,-6.7522,0;1.3571,-6.0099,0;3.9574,-6.0008,0;1.3507,-4.5054,0;3.9532,-4.4963,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;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;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;.5608,1.9182,0;7.4915,4.0147,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;1.9075,1.9841,0;1.1393,2.6243,0;1.8435,2.6883,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;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;2.1476,-3.2436,0;3.1476,-3.2401,0;8.0691,5.8403,0;
Duplicates	CHEMBL5197741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197741.sdf