CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195688 (2538419)

Formula C₃₁H₄₀O₇

MW 524.65

InChIKey KTNSJCIPRBGWCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 8

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 2.64

logP 4.0155

PSA 110.13

MR 145.215

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.23899

PM7_Total_Energy_ev -6412.86886

PM7_Electronic_Energy_ev -68662.74287

PM7_Dipole_Debye 4.46263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 497.72

PM7_COSMO_Volue_cubic_ang 668.81

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.869483815134216

OPENEYE_Name [(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E},6~{E})-nona-2,4,6-trienoate

SMILES C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C=CC=CC=CCC)OC(=O)C)O)C

Canonical_SMILES CC/C=C/C=C/C=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)CO)C

InChI 1/C31H40O7/c1-7-8-9-10-11-12-13-25(34)37-28-19(3)30(36)23-14-18(2)26(35)22(23)15-21(17-32)16-24(30)27-29(5,6)31(27,28)38-20(4)33/h8-14,16,19,22-24,27-28,32,36H,7,15,17H2,1-6H3

InChI_3D 1S/C31H40O7/c1-7-8-9-10-11-12-13-25(34)37-28-19(3)30(36)23-14-18(2)26(35)22(23)15-21(17-32)16-24(30)27-29(5,6)31(27,28)38-20(4)33/h8-14,16,19,22-24,27-28,32,36H,7,15,17H2,1-6H3/b9-8+,11-10+,13-12-/t19-,22+,23-,24+,27-,28-,30+,31-/m1/s1

AuxInfo 1/0/N:29,24,26,25,27,28,31,11,10,7,6,8,9,1,14,2,30,3,19,13,4,17,15,16,12,5,18,20,23,21,22,36,34,33,32,35,37,38/E:(5,6)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;w10;s9;;s4;s1;s2;s5s14s15;s16;;s19;s15s16s19;s18s20;s18s22;s3;s13;s19;s23;s23;;s4;s11s29;d5;d12;d13;s21;s30;s12s20;s13s22;s1;s2;s6;s7;s8;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s35;s36;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.072,-7.4392,0;-.7486,-8.0108,0;-.0127,-6.4428,0;.8079,-5.8713,0;-1.6538,-7.5859,0;-2.4744,-8.1574,0;.7232,-4.8749,0;4.0691,-.9177,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;4.9765,-.4973,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.2849,-7.3077,0;3.9383,1.3404,0;-3.3797,-7.7326,0;.5,2.5388,0;-.182,-4.45,0;3.2514,-.3421,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;3.9795,-1.9137,0;-.2939,-.4045,0;3.7135,-.3559,0;.5246,-7.6517,0;-.7062,-8.509,0;-.4653,-6.2304,0;1.2605,-6.0837,0;-1.6962,-7.0877,0;-2.4321,-8.6556,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;2.4692,-1.7868,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.7663,-.0437,0;5.1867,-.951,0;5.4302,-.2872,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-4.0725,-6.8551,0;-4.4974,-7.7603,0;-4.7375,-7.0952,0;3.6628,1.7577,0;4.2137,.9231,0;-3.1672,-7.2799,0;-3.5921,-8.1852,0;1.6834,-2.1508,0;4.7429,2.3904,0;

Duplicates CHEMBL5195688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.sdf

Formula	C₃₁H₄₀O₇
MW	524.65
InChIKey	KTNSJCIPRBGWCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	8
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	2.64
logP	4.0155
PSA	110.13
MR	145.215
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.23899
PM7_Total_Energy_ev	-6412.86886
PM7_Electronic_Energy_ev	-68662.74287
PM7_Dipole_Debye	4.46263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	497.72
PM7_COSMO_Volue_cubic_ang	668.81
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.869483815134216
OPENEYE_Name	[(1~{R},2~{R},6~{S},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] (2~{Z},4~{E},6~{E})-nona-2,4,6-trienoate
SMILES	C1=C(C(=O)C2C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)C=CC=CC=CCC)OC(=O)C)O)C
Canonical_SMILES	CC/C=C/C=C/C=CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)CO)C
InChI	1/C31H40O7/c1-7-8-9-10-11-12-13-25(34)37-28-19(3)30(36)23-14-18(2)26(35)22(23)15-21(17-32)16-24(30)27-29(5,6)31(27,28)38-20(4)33/h8-14,16,19,22-24,27-28,32,36H,7,15,17H2,1-6H3
InChI_3D	1S/C31H40O7/c1-7-8-9-10-11-12-13-25(34)37-28-19(3)30(36)23-14-18(2)26(35)22(23)15-21(17-32)16-24(30)27-29(5,6)31(27,28)38-20(4)33/h8-14,16,19,22-24,27-28,32,36H,7,15,17H2,1-6H3/b9-8+,11-10+,13-12-/t19-,22+,23-,24+,27-,28-,30+,31-/m1/s1
AuxInfo	1/0/N:29,24,26,25,27,28,31,11,10,7,6,8,9,1,14,2,30,3,19,13,4,17,15,16,12,5,18,20,23,21,22,36,34,33,32,35,37,38/E:(5,6)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;w6;s6;w8;s7;w10;s9;;s4;s1;s2;s5s14s15;s16;;s19;s15s16s19;s18s20;s18s22;s3;s13;s19;s23;s23;;s4;s11s29;d5;d12;d13;s21;s30;s12s20;s13s22;s1;s2;s6;s7;s8;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s35;s36;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;.072,-7.4392,0;-.7486,-8.0108,0;-.0127,-6.4428,0;.8079,-5.8713,0;-1.6538,-7.5859,0;-2.4744,-8.1574,0;.7232,-4.8749,0;4.0691,-.9177,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;1.309,.9511,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;4.9765,-.4973,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-4.2849,-7.3077,0;3.9383,1.3404,0;-3.3797,-7.7326,0;.5,2.5388,0;-.182,-4.45,0;3.2514,-.3421,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.5438,-4.3034,0;3.9795,-1.9137,0;-.2939,-.4045,0;3.7135,-.3559,0;.5246,-7.6517,0;-.7062,-8.509,0;-.4653,-6.2304,0;1.2605,-6.0837,0;-1.6962,-7.0877,0;-2.4321,-8.6556,0;1.9698,1.7197,0;2.5908,1.6638,0;1.4955,.0671,0;2.3712,-.4561,0;.8335,.7965,0;2.4692,-1.7868,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;4.7663,-.0437,0;5.1867,-.951,0;5.4302,-.2872,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-4.0725,-6.8551,0;-4.4974,-7.7603,0;-4.7375,-7.0952,0;3.6628,1.7577,0;4.2137,.9231,0;-3.1672,-7.2799,0;-3.5921,-8.1852,0;1.6834,-2.1508,0;4.7429,2.3904,0;
Duplicates	CHEMBL5195688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195688.sdf