CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188317 (2530287)

Formula C₂₁H₂₆O₅

MW 358.43

InChIKey GZDOMWCEMKAKPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.4681

PSA 65.74

MR 94.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.15004

PM7_Total_Energy_ev -4406.8939

PM7_Electronic_Energy_ev -38819.96816

PM7_Dipole_Debye 5.85859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 337.86

PM7_COSMO_Volue_cubic_ang 424.42

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.129

PM7_Electronigativity_ev 4.129

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 1.8482915221162186

OPENEYE_Name methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R})-9-methyl-17-oxo-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate

SMILES c1coc2c1C(C3CCC4C5(C3C2)C(=O)OCC4(CCC5)C(=O)OC)C

Canonical_SMILES COC(=O)[C@@]12CCC[C@]3([C@H]2CC[C@@H]2[C@@H]3Cc3c([C@@H]2C)cco3)C(=O)OC1

InChI 1/C21H26O5/c1-12-13-4-5-17-20(18(22)24-2)7-3-8-21(17,19(23)26-11-20)15(13)10-16-14(12)6-9-25-16/h6,9,12-13,15,17H,3-5,7-8,10-11H2,1-2H3

InChI_3D 1S/C21H26O5/c1-12-13-4-5-17-20(18(22)24-2)7-3-8-21(17,19(23)26-11-20)15(13)10-16-14(12)6-9-25-16/h6,9,12-13,15,17H,3-5,7-8,10-11H2,1-2H3/t12-,13+,15+,17+,20+,21+/m1/s1

AuxInfo 1/0/N:20,21,8,9,10,1,12,11,2,7,13,14,16,3,15,4,17,6,5,19,18,23,22,26,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;;s9;s8;s8;;s3;s7;s9s14s15;s10;s5s11s15s17;s6s12s13s17;s14;;d5;d6;s2s4;s5s13;s6s21;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;2.9563,-.4158,0;6.0063,.7066,0;2.2872,-1.159,0;5.9418,1.6057,0;3.3164,1.2784,0;4.2946,1.0705,0;6.2509,.6546,0;4.9637,1.8136,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;3.9344,-.6237,0;4.2946,1.0705,0;.185,1.6705,0;5.6462,-.9876,0;2.2872,-1.159,0;6.6754,1.4498,0;.5,-1.5388,0;2.6473,.5352,0;6.3153,-.2444,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.9593,2.1054,0;6.437,1.6753,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.6923,.8894,0;6.5587,.2606,0;4.5397,2.0786,0;5.151,2.2772,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;3.2909,-.0443,0;2.3127,.1637,0;4.1145,.2234,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;5.2746,-.653,0;6.0178,-1.3221,0;5.3116,-1.3592,0;

Duplicates CHEMBL5188317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.sdf

Formula	C₂₁H₂₆O₅
MW	358.43
InChIKey	GZDOMWCEMKAKPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.4681
PSA	65.74
MR	94.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.15004
PM7_Total_Energy_ev	-4406.8939
PM7_Electronic_Energy_ev	-38819.96816
PM7_Dipole_Debye	5.85859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	337.86
PM7_COSMO_Volue_cubic_ang	424.42
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.129
PM7_Electronigativity_ev	4.129
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	1.8482915221162186
OPENEYE_Name	methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R})-9-methyl-17-oxo-5,16-dioxapentacyclo[12.3.3.0^{1,13}.0^{2,10}.0^{4,8}]icosa-4(8),6-diene-14-carboxylate
SMILES	c1coc2c1C(C3CCC4C5(C3C2)C(=O)OCC4(CCC5)C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@]12CCC[C@]3([C@H]2CC[C@@H]2[C@@H]3Cc3c([C@@H]2C)cco3)C(=O)OC1
InChI	1/C21H26O5/c1-12-13-4-5-17-20(18(22)24-2)7-3-8-21(17,19(23)26-11-20)15(13)10-16-14(12)6-9-25-16/h6,9,12-13,15,17H,3-5,7-8,10-11H2,1-2H3
InChI_3D	1S/C21H26O5/c1-12-13-4-5-17-20(18(22)24-2)7-3-8-21(17,19(23)26-11-20)15(13)10-16-14(12)6-9-25-16/h6,9,12-13,15,17H,3-5,7-8,10-11H2,1-2H3/t12-,13+,15+,17+,20+,21+/m1/s1
AuxInfo	1/0/N:20,21,8,9,10,1,12,11,2,7,13,14,16,3,15,4,17,6,5,19,18,23,22,26,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;;s9;s8;s8;;s3;s7;s9s14s15;s10;s5s11s15s17;s6s12s13s17;s14;;d5;d6;s2s4;s5s13;s6s21;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;2.9563,-.4158,0;6.0063,.7066,0;2.2872,-1.159,0;5.9418,1.6057,0;3.3164,1.2784,0;4.2946,1.0705,0;6.2509,.6546,0;4.9637,1.8136,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;3.9344,-.6237,0;4.2946,1.0705,0;.185,1.6705,0;5.6462,-.9876,0;2.2872,-1.159,0;6.6754,1.4498,0;.5,-1.5388,0;2.6473,.5352,0;6.3153,-.2444,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.9593,2.1054,0;6.437,1.6753,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.6923,.8894,0;6.5587,.2606,0;4.5397,2.0786,0;5.151,2.2772,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;3.2909,-.0443,0;2.3127,.1637,0;4.1145,.2234,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;5.2746,-.653,0;6.0178,-1.3221,0;5.3116,-1.3592,0;
Duplicates	CHEMBL5188317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188317.sdf