CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194150_s0 (2536725)

Formula C₃₁H₄₂O₇

MW 526.67

InChIKey ABMRKYGQUWIORH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 4.5871

PSA 110.13

MR 145.391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.11524

PM7_Total_Energy_ev -6437.35537

PM7_Electronic_Energy_ev -67487.25445

PM7_Dipole_Debye 2.62494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 530.78

PM7_COSMO_Volue_cubic_ang 665.47

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.773658847947231

OPENEYE_Name [(1~{R},4~{S},5~{S},6~{S},10~{R},12~{S},14~{R})-7-acetoxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dienyl] (2~{E},4~{E})-deca-2,4-dienoate

SMILES C1=C(C(C2(C13C(=O)C(C=C(C2O)OC(=O)C)C4C(C4(C)C)CC3C)O)OC(=O)C=CC=CCCCCC)C

Canonical_SMILES CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@]1(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1[C@H](C[C@H]2C)C1(C)C)OC(=O)C)C

InChI 1/C31H42O7/c1-7-8-9-10-11-12-13-14-24(33)38-28-18(2)17-30-19(3)15-22-25(29(22,5)6)21(26(30)34)16-23(37-20(4)32)27(35)31(28,30)36/h11-14,16-17,19,21-22,25,27-28,35-36H,7-10,15H2,1-6H3

InChI_3D 1S/C31H42O7/c1-7-8-9-10-11-12-13-14-24(33)38-28-18(2)17-30-19(3)15-22-25(29(22,5)6)21(26(30)34)16-23(37-20(4)32)27(35)31(28,30)36/h11-14,16-17,19,21-22,25,27-28,35-36H,7-10,15H2,1-6H3/b12-11+,14-13+/t19-,21-,22+,25+,27-,28+,30-,31+/m1/s1

AuxInfo 1/0/N:27,22,24,23,25,26,29,31,30,28,9,8,6,7,12,2,1,3,18,11,13,16,4,10,17,5,15,14,21,19,20,34,33,32,35,36,37,38/E:(5,6)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;w6;s6;w8;s7;;;s2s5;s3;s4;s12;s13s16;s12;s1s5s18;s14s15s19;s16s17;s3;s11;s18;s21;s21;;s9;s27;s28;s29s30;d5;d10;d11;s15;s20;s4s11;s10s14;s1;s2;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;/rC:;3.2379,.2014,0;-.309,-.9511,0;3.1037,-.7895,0;1.5509,.8346,0;1.7221,-5.4846,0;2.0311,-4.5335,0;2.3912,-6.2277,0;2.0822,-7.1788,0;1.362,-3.7904,0;4.8327,-.8931,0;1.8525,3.0612,0;2.5469,.9242,0;.5,-1.5388,0;2.2453,-1.3024,0;2.7887,2.7098,0;3.0978,1.7588,0;.9941,2.5483,0;.8598,1.5574,0;1.309,-.9511,0;3.7669,2.5019,0;-1.2601,-1.2601,0;5.6672,-1.444,0;-.7489,2.3914,0;4.1415,3.4291,0;5.251,1.5746,0;5.4278,-10.8945,0;2.7513,-7.9219,0;4.7587,-10.1514,0;3.4204,-8.6651,0;4.0896,-9.4082,0;1.1995,-.1017,0;.3838,-3.9983,0;4.8925,.1051,0;2.9363,-2.0252,0;2.0318,-.26,0;3.9383,-1.3404,0;1.671,-2.8393,0;-.2939,.4045,0;3.7135,.3559,0;1.233,-5.5886,0;2.5202,-4.4296,0;2.8803,-6.1238,0;1.5931,-7.2828,0;1.507,3.4226,0;2.128,3.4785,0;2.3712,.4561,0;.1654,-1.9104,0;1.9698,-1.7197,0;2.4274,2.3643,0;3.4933,1.4529,0;.8396,3.0238,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;5.9427,-1.0267,0;5.3918,-1.8613,0;6.0845,-1.7195,0;-.7041,1.8935,0;-.7937,2.8894,0;-1.2469,2.3466,0;3.6779,3.6164,0;4.6051,3.2418,0;4.3288,3.8927,0;4.986,1.1506,0;5.5159,1.9986,0;5.675,1.3096,0;5.7994,-10.56,0;5.0563,-11.2291,0;5.7624,-11.2661,0;3.1229,-7.5874,0;2.3797,-8.2565,0;4.3871,-10.4859,0;5.1303,-9.8168,0;3.792,-8.3305,0;3.0489,-8.9997,0;3.718,-9.7428,0;4.4612,-9.0737,0;2.7961,-2.5052,0;2.5117,-.4002,0;

Duplicates CHEMBL5194150_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.sdf

Formula	C₃₁H₄₂O₇
MW	526.67
InChIKey	ABMRKYGQUWIORH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	4.5871
PSA	110.13
MR	145.391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.11524
PM7_Total_Energy_ev	-6437.35537
PM7_Electronic_Energy_ev	-67487.25445
PM7_Dipole_Debye	2.62494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	530.78
PM7_COSMO_Volue_cubic_ang	665.47
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.773658847947231
OPENEYE_Name	[(1~{R},4~{S},5~{S},6~{S},10~{R},12~{S},14~{R})-7-acetoxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dienyl] (2~{E},4~{E})-deca-2,4-dienoate
SMILES	C1=C(C(C2(C13C(=O)C(C=C(C2O)OC(=O)C)C4C(C4(C)C)CC3C)O)OC(=O)C=CC=CCCCCC)C
Canonical_SMILES	CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@]1(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1[C@H](C[C@H]2C)C1(C)C)OC(=O)C)C
InChI	1/C31H42O7/c1-7-8-9-10-11-12-13-14-24(33)38-28-18(2)17-30-19(3)15-22-25(29(22,5)6)21(26(30)34)16-23(37-20(4)32)27(35)31(28,30)36/h11-14,16-17,19,21-22,25,27-28,35-36H,7-10,15H2,1-6H3
InChI_3D	1S/C31H42O7/c1-7-8-9-10-11-12-13-14-24(33)38-28-18(2)17-30-19(3)15-22-25(29(22,5)6)21(26(30)34)16-23(37-20(4)32)27(35)31(28,30)36/h11-14,16-17,19,21-22,25,27-28,35-36H,7-10,15H2,1-6H3/b12-11+,14-13+/t19-,21-,22+,25+,27-,28+,30-,31+/m1/s1
AuxInfo	1/0/N:27,22,24,23,25,26,29,31,30,28,9,8,6,7,12,2,1,3,18,11,13,16,4,10,17,5,15,14,21,19,20,34,33,32,35,36,37,38/E:(5,6)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;w6;s6;w8;s7;;;s2s5;s3;s4;s12;s13s16;s12;s1s5s18;s14s15s19;s16s17;s3;s11;s18;s21;s21;;s9;s27;s28;s29s30;d5;d10;d11;s15;s20;s4s11;s10s14;s1;s2;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;/rC:;3.2379,.2014,0;-.309,-.9511,0;3.1037,-.7895,0;1.5509,.8346,0;1.7221,-5.4846,0;2.0311,-4.5335,0;2.3912,-6.2277,0;2.0822,-7.1788,0;1.362,-3.7904,0;4.8327,-.8931,0;1.8525,3.0612,0;2.5469,.9242,0;.5,-1.5388,0;2.2453,-1.3024,0;2.7887,2.7098,0;3.0978,1.7588,0;.9941,2.5483,0;.8598,1.5574,0;1.309,-.9511,0;3.7669,2.5019,0;-1.2601,-1.2601,0;5.6672,-1.444,0;-.7489,2.3914,0;4.1415,3.4291,0;5.251,1.5746,0;5.4278,-10.8945,0;2.7513,-7.9219,0;4.7587,-10.1514,0;3.4204,-8.6651,0;4.0896,-9.4082,0;1.1995,-.1017,0;.3838,-3.9983,0;4.8925,.1051,0;2.9363,-2.0252,0;2.0318,-.26,0;3.9383,-1.3404,0;1.671,-2.8393,0;-.2939,.4045,0;3.7135,.3559,0;1.233,-5.5886,0;2.5202,-4.4296,0;2.8803,-6.1238,0;1.5931,-7.2828,0;1.507,3.4226,0;2.128,3.4785,0;2.3712,.4561,0;.1654,-1.9104,0;1.9698,-1.7197,0;2.4274,2.3643,0;3.4933,1.4529,0;.8396,3.0238,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;5.9427,-1.0267,0;5.3918,-1.8613,0;6.0845,-1.7195,0;-.7041,1.8935,0;-.7937,2.8894,0;-1.2469,2.3466,0;3.6779,3.6164,0;4.6051,3.2418,0;4.3288,3.8927,0;4.986,1.1506,0;5.5159,1.9986,0;5.675,1.3096,0;5.7994,-10.56,0;5.0563,-11.2291,0;5.7624,-11.2661,0;3.1229,-7.5874,0;2.3797,-8.2565,0;4.3871,-10.4859,0;5.1303,-9.8168,0;3.792,-8.3305,0;3.0489,-8.9997,0;3.718,-9.7428,0;4.4612,-9.0737,0;2.7961,-2.5052,0;2.5117,-.4002,0;
Duplicates	CHEMBL5194150_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194150_s0.sdf