CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192901 (2535347)

Formula C₃₃H₅₄O₅

MW 530.79

InChIKey JRUYJIJSJUQHGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 6.9948

PSA 86.99

MR 161.031

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.56048

PM7_Total_Energy_ev -6259.57731

PM7_Electronic_Energy_ev -71577.41472

PM7_Dipole_Debye 2.51341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev 0.772

PM7_COSMO_Area_square_ang 538.34

PM7_COSMO_Volue_cubic_ang 775.26

PM7_Electron_Affinity_ev -0.772

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 9.678

PM7_Global_Hardness_ev 4.839

PM7_Global_Softness_ev 0.20665426741062204

PM7_Chemical_Potential_ev -4.067

PM7_Electronigativity_ev 4.067

PM7_Back_Donation_Energy_ev -1.20975

PM7_Electrophilicity_ev 1.7090813184542262

OPENEYE_Name (3~{S},6~{R})-3-ethyl-6-[(1~{R},2~{S},3~{E},6~{E},9~{E},11~{E},14~{R},15~{R},16~{S},17~{E})-2,14,16-trihydroxy-1,3,7,9,11,15,17-heptamethyl-nonadeca-3,6,9,11,17-pentaenyl]tetrahydropyran-2-one

SMILES C1(=O)C(CCC(O1)C(C)C(C(=CCC=C(C)CC(=CC(=CCC(C(C)C(C(=CC)C)O)O)C)C)C)O)CC

Canonical_SMILES C/C=C(/[C@H]([C@@H]([C@@H](C/C=C(/C=C(/C/C(=C/C/C=C(/[C@H]([C@H]([C@H]1CC[C@@H](C(=O)O1)CC)C)O)C)/C)C)C)O)C)O)C

InChI 1/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3

InChI_3D 1S/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3/b21-13+,22-15+,23-20+,24-10+,25-14+/t26-,27+,28+,29-,30-,31-,32-/m1/s1

AuxInfo 1/0/N:16,22,20,17,18,19,21,24,23,4,28,25,5,6,3,12,26,13,27,2,10,7,8,9,11,32,31,14,33,15,29,30,1,38,36,37,34,35/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2w3;w2;w4;w5;w6;;s12;s1s12;s13;s4;s7;s8;s9;s10;s11;;;;s5s6;s3;s8s10;s14s22;s9;s11;s15s23s30;s24s29;s26s32;d1;s1s15;s29;s30;s33;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s37;s38;/rC:-.8675,1.5027,0;7.192,5.6522,0;7.7908,7.2775,0;12.6523,4.5634,0;3.7782,5.0641,0;4.1177,3.0931,0;7.0222,6.6377,0;6.4234,5.0124,0;12.4825,5.5489,0;4.5468,5.7039,0;3.3492,2.4534,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;11.8837,3.9236,0;6.0839,6.9834,0;6.5932,4.027,0;13.2511,6.1887,0;4.377,6.6894,0;3.519,1.4679,0;-2.8375,.8429,0;.5342,3.4905,0;10.2601,5.302,0;3.948,4.0786,0;8.7291,6.9317,0;5.4851,5.3582,0;-1.8525,.6702,0;11.5442,5.8946,0;2.4108,2.7991,0;1.4725,3.1448,0;10.6058,6.2403,0;9.6675,6.586,0;-1.735,2.0001,0;0,2.0104,0;11.8899,6.8329,0;2.0651,1.8607,0;10.0132,7.5244,0;7.6612,5.4794,0;7.7059,7.7702,0;13.1215,4.3906,0;3.309,5.237,0;4.5869,2.9203,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;1.3597,1.4149,0;11.5638,4.3079,0;12.2036,3.5394,0;11.4994,3.6038,0;5.911,6.5142,0;6.2568,7.4526,0;5.6147,7.1563,0;7.086,4.1118,0;6.1005,3.9421,0;6.6781,3.5342,0;13.571,5.8044,0;12.9312,6.5729,0;13.6354,6.5085,0;3.8843,6.6045,0;4.8697,6.7742,0;4.2921,7.1821,0;4.0117,1.5528,0;3.6038,.9751,0;3.0262,1.383,0;-2.9238,.3504,0;-2.7511,1.3354,0;-3.3299,.9292,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;9.7909,5.4748,0;10.0873,4.8328,0;10.7293,5.1291,0;4.4407,4.1635,0;3.4552,3.9937,0;8.5563,6.4626,0;8.902,7.4009,0;5.3123,4.889,0;5.658,5.8273,0;-1.9388,.1777,0;-1.7661,1.1627,0;11.3713,5.4254,0;2.5837,3.2683,0;1.6454,3.614,0;10.7787,6.7095,0;9.4946,6.1169,0;11.57,7.2172,0;2.385,1.4765,0;10.5059,7.6093,0;

Duplicates CHEMBL5192901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.sdf

Formula	C₃₃H₅₄O₅
MW	530.79
InChIKey	JRUYJIJSJUQHGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	6.9948
PSA	86.99
MR	161.031
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.56048
PM7_Total_Energy_ev	-6259.57731
PM7_Electronic_Energy_ev	-71577.41472
PM7_Dipole_Debye	2.51341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	0.772
PM7_COSMO_Area_square_ang	538.34
PM7_COSMO_Volue_cubic_ang	775.26
PM7_Electron_Affinity_ev	-0.772
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	9.678
PM7_Global_Hardness_ev	4.839
PM7_Global_Softness_ev	0.20665426741062204
PM7_Chemical_Potential_ev	-4.067
PM7_Electronigativity_ev	4.067
PM7_Back_Donation_Energy_ev	-1.20975
PM7_Electrophilicity_ev	1.7090813184542262
OPENEYE_Name	(3~{S},6~{R})-3-ethyl-6-[(1~{R},2~{S},3~{E},6~{E},9~{E},11~{E},14~{R},15~{R},16~{S},17~{E})-2,14,16-trihydroxy-1,3,7,9,11,15,17-heptamethyl-nonadeca-3,6,9,11,17-pentaenyl]tetrahydropyran-2-one
SMILES	C1(=O)C(CCC(O1)C(C)C(C(=CCC=C(C)CC(=CC(=CCC(C(C)C(C(=CC)C)O)O)C)C)C)O)CC
Canonical_SMILES	C/C=C(/[C@H]([C@@H]([C@@H](C/C=C(/C=C(/C/C(=C/C/C=C(/[C@H]([C@H]([C@H]1CC[C@@H](C(=O)O1)CC)C)O)C)/C)C)C)O)C)O)C
InChI	1/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3
InChI_3D	1S/C33H54O5/c1-10-24(6)31(35)26(8)29(34)17-15-22(4)20-23(5)19-21(3)13-12-14-25(7)32(36)27(9)30-18-16-28(11-2)33(37)38-30/h10,13-15,20,26-32,34-36H,11-12,16-19H2,1-9H3/b21-13+,22-15+,23-20+,24-10+,25-14+/t26-,27+,28+,29-,30-,31-,32-/m1/s1
AuxInfo	1/0/N:16,22,20,17,18,19,21,24,23,4,28,25,5,6,3,12,26,13,27,2,10,7,8,9,11,32,31,14,33,15,29,30,1,38,36,37,34,35/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2w3;w2;w4;w5;w6;;s12;s1s12;s13;s4;s7;s8;s9;s10;s11;;;;s5s6;s3;s8s10;s14s22;s9;s11;s15s23s30;s24s29;s26s32;d1;s1s15;s29;s30;s33;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s36;s37;s38;/rC:-.8675,1.5027,0;7.192,5.6522,0;7.7908,7.2775,0;12.6523,4.5634,0;3.7782,5.0641,0;4.1177,3.0931,0;7.0222,6.6377,0;6.4234,5.0124,0;12.4825,5.5489,0;4.5468,5.7039,0;3.3492,2.4534,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;11.8837,3.9236,0;6.0839,6.9834,0;6.5932,4.027,0;13.2511,6.1887,0;4.377,6.6894,0;3.519,1.4679,0;-2.8375,.8429,0;.5342,3.4905,0;10.2601,5.302,0;3.948,4.0786,0;8.7291,6.9317,0;5.4851,5.3582,0;-1.8525,.6702,0;11.5442,5.8946,0;2.4108,2.7991,0;1.4725,3.1448,0;10.6058,6.2403,0;9.6675,6.586,0;-1.735,2.0001,0;0,2.0104,0;11.8899,6.8329,0;2.0651,1.8607,0;10.0132,7.5244,0;7.6612,5.4794,0;7.7059,7.7702,0;13.1215,4.3906,0;3.309,5.237,0;4.5869,2.9203,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;1.3597,1.4149,0;11.5638,4.3079,0;12.2036,3.5394,0;11.4994,3.6038,0;5.911,6.5142,0;6.2568,7.4526,0;5.6147,7.1563,0;7.086,4.1118,0;6.1005,3.9421,0;6.6781,3.5342,0;13.571,5.8044,0;12.9312,6.5729,0;13.6354,6.5085,0;3.8843,6.6045,0;4.8697,6.7742,0;4.2921,7.1821,0;4.0117,1.5528,0;3.6038,.9751,0;3.0262,1.383,0;-2.9238,.3504,0;-2.7511,1.3354,0;-3.3299,.9292,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;9.7909,5.4748,0;10.0873,4.8328,0;10.7293,5.1291,0;4.4407,4.1635,0;3.4552,3.9937,0;8.5563,6.4626,0;8.902,7.4009,0;5.3123,4.889,0;5.658,5.8273,0;-1.9388,.1777,0;-1.7661,1.1627,0;11.3713,5.4254,0;2.5837,3.2683,0;1.6454,3.614,0;10.7787,6.7095,0;9.4946,6.1169,0;11.57,7.2172,0;2.385,1.4765,0;10.5059,7.6093,0;
Duplicates	CHEMBL5192901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192901.sdf