CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186621 (2528478)

Formula C₂₅H₃₆O₅

MW 416.56

InChIKey PWSXFUHSKPMDDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.7734

PSA 69.67

MR 115.387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.74245

PM7_Total_Energy_ev -5034.19258

PM7_Electronic_Energy_ev -49092.31558

PM7_Dipole_Debye 2.19254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 408.04

PM7_COSMO_Volue_cubic_ang 517.95

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.4664518034170007

OPENEYE_Name ethyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-14-methylene-15-oxo-13-propanoyloxy-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC)C)(C(=O)OCC)C

Canonical_SMILES CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC(=O)CC)C

InChI 1/C25H36O5/c1-6-19(26)30-25-14-10-18-22(4)11-8-12-23(5,21(28)29-7-2)17(22)9-13-24(18,15-25)20(27)16(25)3/h17-18H,3,6-15H2,1-2,4-5H3

InChI_3D 1S/C25H36O5/c1-6-19(26)30-25-14-10-18-22(4)11-8-12-23(5,21(28)29-7-2)17(22)9-13-24(18,15-25)20(27)16(25)3/h17-18H,3,6-15H2,1-2,4-5H3/t17-,18-,22+,23+,24+,25-/m0/s1

AuxInfo 1/0/N:22,23,3,21,20,24,25,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,28,26,27,29,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;s5s22;s23;d2;d4;d5;s4s25;s5s16;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.8481,-.9806,0;-1.9465,6.0052,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-2.3101,7.9719,0;-1.277,-3.5913,0;-2.1283,6.9886,0;-1.4468,-2.6059,0;-4.3028,2.4443,0;.0903,-1.3262,0;-1.0041,5.671,0;-1.6166,-1.6204,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-1.8184,8.0628,0;-2.401,8.4636,0;-2.8017,7.881,0;-1.7697,-3.6762,0;-.7843,-3.5064,0;-1.1921,-4.0841,0;-1.6366,7.0794,0;-2.62,6.8977,0;-.9541,-2.5209,0;-1.9395,-2.6908,0;

Duplicates CHEMBL5186621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.sdf

Formula	C₂₅H₃₆O₅
MW	416.56
InChIKey	PWSXFUHSKPMDDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.7734
PSA	69.67
MR	115.387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.74245
PM7_Total_Energy_ev	-5034.19258
PM7_Electronic_Energy_ev	-49092.31558
PM7_Dipole_Debye	2.19254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	408.04
PM7_COSMO_Volue_cubic_ang	517.95
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.4664518034170007
OPENEYE_Name	ethyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-14-methylene-15-oxo-13-propanoyloxy-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC)C)(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC(=O)CC)C
InChI	1/C25H36O5/c1-6-19(26)30-25-14-10-18-22(4)11-8-12-23(5,21(28)29-7-2)17(22)9-13-24(18,15-25)20(27)16(25)3/h17-18H,3,6-15H2,1-2,4-5H3
InChI_3D	1S/C25H36O5/c1-6-19(26)30-25-14-10-18-22(4)11-8-12-23(5,21(28)29-7-2)17(22)9-13-24(18,15-25)20(27)16(25)3/h17-18H,3,6-15H2,1-2,4-5H3/t17-,18-,22+,23+,24+,25-/m0/s1
AuxInfo	1/0/N:22,23,3,21,20,24,25,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,28,26,27,29,30/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;s5s22;s23;d2;d4;d5;s4s25;s5s16;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.8481,-.9806,0;-1.9465,6.0052,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-2.3101,7.9719,0;-1.277,-3.5913,0;-2.1283,6.9886,0;-1.4468,-2.6059,0;-4.3028,2.4443,0;.0903,-1.3262,0;-1.0041,5.671,0;-1.6166,-1.6204,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-1.8184,8.0628,0;-2.401,8.4636,0;-2.8017,7.881,0;-1.7697,-3.6762,0;-.7843,-3.5064,0;-1.1921,-4.0841,0;-1.6366,7.0794,0;-2.62,6.8977,0;-.9541,-2.5209,0;-1.9395,-2.6908,0;
Duplicates	CHEMBL5186621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186621.sdf