CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199373 (2542334)

Formula C₂₁H₂₈O₅

MW 360.45

InChIKey FBOCRPKLWNKMFW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.2599

PSA 68.9

MR 95.3008

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.52142

PM7_Total_Energy_ev -4433.97948

PM7_Electronic_Energy_ev -39835.86099

PM7_Dipole_Debye 2.49343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 340.82

PM7_COSMO_Volue_cubic_ang 429.52

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -4.045

PM7_Electronigativity_ev 4.045

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 1.7150969601677148

OPENEYE_Name methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-hydroxy-9-methyl-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(CCCC4(C3C2)C(OC5)O)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@@H](OC1)O

InChI 1/C21H28O5/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/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3

InChI_3D 1S/C21H28O5/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/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3/t12-,13+,15+,17+,19-,20+,21+/m1/s1

AuxInfo 1/0/N:20,21,7,8,9,1,10,11,2,6,12,13,15,3,14,4,16,5,17,18,19,22,25,26,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s5s10s12s16;s11s14s16s17;s13;;d5;s2s4;s12s17;s17;s5s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s25;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;7.2935,-.4523,0;2.2872,-1.159,0;5.2216,-1.7827,0;3.3164,1.2784,0;4.2946,1.0705,0;5.8907,-1.0396,0;4.2435,-1.5748,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;2.9563,-.4158,0;5.5817,-.0885,0;3.9344,-.6237,0;.185,1.6705,0;8.9408,.0829,0;7.6025,-1.4034,0;.5,-1.5388,0;2.6473,.5352,0;2.8952,-2.1648,0;7.9626,.2908,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.3322,-.8048,0;6.1986,-1.4336,0;4.226,-2.0745,0;3.7483,-1.6444,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;2.4672,-.3119,0;3.1364,.4313,0;4.1145,.2234,0;2.4612,-.4854,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;9.0447,.572,0;8.8368,-.4062,0;9.4298,-.0211,0;3.3192,-2.4297,0;

Duplicates CHEMBL5199373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.sdf

Formula	C₂₁H₂₈O₅
MW	360.45
InChIKey	FBOCRPKLWNKMFW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.2599
PSA	68.9
MR	95.3008
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.52142
PM7_Total_Energy_ev	-4433.97948
PM7_Electronic_Energy_ev	-39835.86099
PM7_Dipole_Debye	2.49343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	340.82
PM7_COSMO_Volue_cubic_ang	429.52
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-4.045
PM7_Electronigativity_ev	4.045
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	1.7150969601677148
OPENEYE_Name	methyl (1~{S},2~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-hydroxy-9-methyl-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(CCCC4(C3C2)C(OC5)O)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@@H](OC1)O
InChI	1/C21H28O5/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/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3
InChI_3D	1S/C21H28O5/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/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3/t12-,13+,15+,17+,19-,20+,21+/m1/s1
AuxInfo	1/0/N:20,21,7,8,9,1,10,11,2,6,12,13,15,3,14,4,16,5,17,18,19,22,25,26,23,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s4;;;s8;s7;s7;;s3;s6;s8s13s14;s9;;s5s10s12s16;s11s14s16s17;s13;;d5;s2s4;s12s17;s17;s5s21;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s25;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;7.2935,-.4523,0;2.2872,-1.159,0;5.2216,-1.7827,0;3.3164,1.2784,0;4.2946,1.0705,0;5.8907,-1.0396,0;4.2435,-1.5748,0;3.3164,1.2784,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;4.6036,.1194,0;2.9563,-.4158,0;5.5817,-.0885,0;3.9344,-.6237,0;.185,1.6705,0;8.9408,.0829,0;7.6025,-1.4034,0;.5,-1.5388,0;2.6473,.5352,0;2.8952,-2.1648,0;7.9626,.2908,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;2.8924,1.5433,0;3.5037,1.742,0;4.312,1.5702,0;4.7897,1.1401,0;6.3322,-.8048,0;6.1986,-1.4336,0;4.226,-2.0745,0;3.7483,-1.6444,0;2.8924,1.5433,0;3.5037,1.742,0;1.8564,1.2067,0;2.4672,-.3119,0;3.1364,.4313,0;4.1145,.2234,0;2.4612,-.4854,0;-.0799,1.2465,0;.45,2.0945,0;-.239,1.9355,0;9.0447,.572,0;8.8368,-.4062,0;9.4298,-.0211,0;3.3192,-2.4297,0;
Duplicates	CHEMBL5199373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199373.sdf