CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191186 (2533480)

Formula C₂₇H₃₂O₅S

MW 468.61

InChIKey NBTZUZYXYIXBNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.7598

PSA 101.07

MR 127.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.64087

PM7_Total_Energy_ev -5400.82523

PM7_Electronic_Energy_ev -53740.18463

PM7_Dipole_Debye 2.15246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 439.07

PM7_COSMO_Volue_cubic_ang 559.36

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 2.9767153268825206

OPENEYE_Name [(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-(3-thienyl)prop-2-enoate

SMILES c1cscc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2C1)(C)C)/C=C/c1cscc1

InChI 1/C27H32O5S/c1-16-18-6-7-19-25-11-4-10-24(2,3)20(25)13-26(30,31-15-25)27(19,22(16)29)23(18)32-21(28)8-5-17-9-12-33-14-17/h5,8-9,12,14,18-20,23,30H,1,4,6-7,10-11,13,15H2,2-3H3

InChI_3D 1S/C27H32O5S/c1-16-18-6-7-19-25-11-4-10-24(2,3)20(25)13-26(30,31-15-25)27(19,22(16)29)23(18)32-21(28)8-5-17-9-12-33-14-17/h5,8-9,12,14,18-20,23,30H,1,4,6-7,10-11,13,15H2,2-3H3/b8-5+/t18-,19-,20+,23+,25+,26+,27-/m0/s1

AuxInfo 1/0/N:7,26,27,11,8,12,13,9,1,15,14,2,16,3,17,5,4,18,19,20,10,6,21,24,23,25,22,29,28,31,30,32,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;d5;s4;w8;s9;;;s12;s11;s11;;;s5s12;s13;s16;s18;s6s19s21;s14s17s19s20;s15s20;s16s22;s24;s24;d6;d10;s17s25;s25;s10s21;s2s3;s1;s2;s3;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9957,-4.6954,0;3.7866,-5.6733,0;4.9098,-4.2898,0;1.5883,-.8097,0;1.1805,-1.7228,0;1.7673,-2.5325,0;1.293,-4.9088,0;1.3931,-4.0182,0;1.1694,-4.9928,0;1.792,-5.7754,0;.293,-4.9076,0;-.208,-5.773,0;.2951,-3.1755,0;3.1303,-4.1943,0;1.792,-5.7754,0;.2909,-6.6396,0;2.3864,-4.8626,0;2.792,-5.7766,0;1.2909,-6.6408,0;-.208,-5.773,0;.293,-4.9076,0;-1.5472,-4.6465,0;-1.5499,-6.8963,0;4.4549,-6.4172,0;2.7619,-2.4292,0;-.2059,-4.0409,0;.792,-5.7742,0;1.3594,-3.4456,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.3139,-4.5841,0;4.9626,-3.7926,0;2.0856,-.7581,0;.6831,-1.7744,0;1.7631,-4.7383,0;1.2068,-4.4163,0;1.2825,-3.5306,0;.8931,-4.0176,0;.7192,-4.7753,0;.8572,-5.3834,0;2.1746,-6.0973,0;2.1754,-5.4545,0;.3805,-4.4153,0;-.1766,-4.736,0;-.5906,-5.4511,0;-.5914,-6.0939,0;.3825,-2.6832,0;-.1745,-3.0039,0;3.1683,-3.6958,0;2.0415,-6.2087,0;.0404,-7.0723,0;1.953,-5.1121,0;-1.2254,-4.2639,0;-1.8691,-5.0291,0;-1.9299,-4.3246,0;-1.8709,-6.5128,0;-1.229,-7.2797,0;-1.9334,-7.2172,0;.5415,-6.2069,0;

Duplicates CHEMBL5191186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.sdf

Formula	C₂₇H₃₂O₅S
MW	468.61
InChIKey	NBTZUZYXYIXBNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.7598
PSA	101.07
MR	127.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.64087
PM7_Total_Energy_ev	-5400.82523
PM7_Electronic_Energy_ev	-53740.18463
PM7_Dipole_Debye	2.15246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	439.07
PM7_COSMO_Volue_cubic_ang	559.36
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	2.9767153268825206
OPENEYE_Name	[(1~{S},2~{S},5~{S},8~{R},9~{R},11~{R},18~{R})-9-hydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl] (~{E})-3-(3-thienyl)prop-2-enoate
SMILES	c1cscc1C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5CC4(OC6)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2C1)(C)C)/C=C/c1cscc1
InChI	1/C27H32O5S/c1-16-18-6-7-19-25-11-4-10-24(2,3)20(25)13-26(30,31-15-25)27(19,22(16)29)23(18)32-21(28)8-5-17-9-12-33-14-17/h5,8-9,12,14,18-20,23,30H,1,4,6-7,10-11,13,15H2,2-3H3
InChI_3D	1S/C27H32O5S/c1-16-18-6-7-19-25-11-4-10-24(2,3)20(25)13-26(30,31-15-25)27(19,22(16)29)23(18)32-21(28)8-5-17-9-12-33-14-17/h5,8-9,12,14,18-20,23,30H,1,4,6-7,10-11,13,15H2,2-3H3/b8-5+/t18-,19-,20+,23+,25+,26+,27-/m0/s1
AuxInfo	1/0/N:7,26,27,11,8,12,13,9,1,15,14,2,16,3,17,5,4,18,19,20,10,6,21,24,23,25,22,29,28,31,30,32,33/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;d5;s4;w8;s9;;;s12;s11;s11;;;s5s12;s13;s16;s18;s6s19s21;s14s17s19s20;s15s20;s16s22;s24;s24;d6;d10;s17s25;s25;s10s21;s2s3;s1;s2;s3;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.9957,-4.6954,0;3.7866,-5.6733,0;4.9098,-4.2898,0;1.5883,-.8097,0;1.1805,-1.7228,0;1.7673,-2.5325,0;1.293,-4.9088,0;1.3931,-4.0182,0;1.1694,-4.9928,0;1.792,-5.7754,0;.293,-4.9076,0;-.208,-5.773,0;.2951,-3.1755,0;3.1303,-4.1943,0;1.792,-5.7754,0;.2909,-6.6396,0;2.3864,-4.8626,0;2.792,-5.7766,0;1.2909,-6.6408,0;-.208,-5.773,0;.293,-4.9076,0;-1.5472,-4.6465,0;-1.5499,-6.8963,0;4.4549,-6.4172,0;2.7619,-2.4292,0;-.2059,-4.0409,0;.792,-5.7742,0;1.3594,-3.4456,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;5.3139,-4.5841,0;4.9626,-3.7926,0;2.0856,-.7581,0;.6831,-1.7744,0;1.7631,-4.7383,0;1.2068,-4.4163,0;1.2825,-3.5306,0;.8931,-4.0176,0;.7192,-4.7753,0;.8572,-5.3834,0;2.1746,-6.0973,0;2.1754,-5.4545,0;.3805,-4.4153,0;-.1766,-4.736,0;-.5906,-5.4511,0;-.5914,-6.0939,0;.3825,-2.6832,0;-.1745,-3.0039,0;3.1683,-3.6958,0;2.0415,-6.2087,0;.0404,-7.0723,0;1.953,-5.1121,0;-1.2254,-4.2639,0;-1.8691,-5.0291,0;-1.9299,-4.3246,0;-1.8709,-6.5128,0;-1.229,-7.2797,0;-1.9334,-7.2172,0;.5415,-6.2069,0;
Duplicates	CHEMBL5191186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191186.sdf