CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199865 (2542861)

Formula C₂₆H₃₈O₅

MW 430.58

InChIKey ZPQXHENUSSTDOK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.41

logP 5.1635

PSA 69.67

MR 120.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.80658

PM7_Total_Energy_ev -5184.15393

PM7_Electronic_Energy_ev -51307.57972

PM7_Dipole_Debye 2.13761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 427.98

PM7_COSMO_Volue_cubic_ang 539.48

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.4644121493355833

OPENEYE_Name propyl (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)OCCC)C

Canonical_SMILES CCCOC(=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/C26H38O5/c1-6-15-30-22(29)24(5)12-8-11-23(4)18(24)9-13-25-16-26(14-10-19(23)25,17(3)21(25)28)31-20(27)7-2/h18-19H,3,6-16H2,1-2,4-5H3

InChI_3D 1S/C26H38O5/c1-6-15-30-22(29)24(5)12-8-11-23(4)18(24)9-13-25-16-26(14-10-19(23)25,17(3)21(25)28)31-20(27)7-2/h18-19H,3,6-16H2,1-2,4-5H3/t18-,19-,23+,24+,25+,26-/m0/s1

AuxInfo 1/0/N:23,22,3,21,20,25,24,6,8,7,12,11,10,9,26,13,1,15,14,5,2,4,19,18,17,16,29,27,28,30,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;s5s22;s23;s25;d2;d4;d5;s4s26;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;s26;s26;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;-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;.7271,-5.0218,0;-2.1283,6.9886,0;.5573,-4.0363,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-1.0041,5.671,0;.2176,-2.0654,0;-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;1.2198,-4.9369,0;.2343,-5.1067,0;.812,-5.5145,0;-1.6366,7.0794,0;-2.62,6.8977,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;

Duplicates CHEMBL5199865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.sdf

Formula	C₂₆H₃₈O₅
MW	430.58
InChIKey	ZPQXHENUSSTDOK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.41
logP	5.1635
PSA	69.67
MR	120.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.80658
PM7_Total_Energy_ev	-5184.15393
PM7_Electronic_Energy_ev	-51307.57972
PM7_Dipole_Debye	2.13761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	427.98
PM7_COSMO_Volue_cubic_ang	539.48
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.4644121493355833
OPENEYE_Name	propyl (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)OCCC)C
Canonical_SMILES	CCCOC(=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/C26H38O5/c1-6-15-30-22(29)24(5)12-8-11-23(4)18(24)9-13-25-16-26(14-10-19(23)25,17(3)21(25)28)31-20(27)7-2/h18-19H,3,6-16H2,1-2,4-5H3
InChI_3D	1S/C26H38O5/c1-6-15-30-22(29)24(5)12-8-11-23(4)18(24)9-13-25-16-26(14-10-19(23)25,17(3)21(25)28)31-20(27)7-2/h18-19H,3,6-16H2,1-2,4-5H3/t18-,19-,23+,24+,25+,26-/m0/s1
AuxInfo	1/0/N:23,22,3,21,20,25,24,6,8,7,12,11,10,9,26,13,1,15,14,5,2,4,19,18,17,16,29,27,28,30,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;s5s22;s23;s25;d2;d4;d5;s4s26;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;s26;s26;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;-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;.7271,-5.0218,0;-2.1283,6.9886,0;.5573,-4.0363,0;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-1.0041,5.671,0;.2176,-2.0654,0;-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;1.2198,-4.9369,0;.2343,-5.1067,0;.812,-5.5145,0;-1.6366,7.0794,0;-2.62,6.8977,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;
Duplicates	CHEMBL5199865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199865.sdf