CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194513 (2537130)

Formula C₃₁H₄₀O₅

MW 492.65

InChIKey OSNDHJWLZWFWOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 6.29

logP 5.9962

PSA 69.67

MR 139.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.28865

PM7_Total_Energy_ev -5824.82068

PM7_Electronic_Energy_ev -60434.68513

PM7_Dipole_Debye 2.31754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 484.06

PM7_COSMO_Volue_cubic_ang 622.14

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.424

PM7_Global_Hardness_ev 4.712

PM7_Global_Softness_ev 0.21222410865874364

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.178

PM7_Electrophilicity_ev 2.4519576612903227

OPENEYE_Name 2-phenylethyl (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 c1ccc(cc1)CCOC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)OC(=O)CC)C)C

Canonical_SMILES CCC(=O)O[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCc1ccccc1

InChI 1/C31H40O5/c1-5-25(32)36-31-18-13-24-28(3)15-9-16-29(4,27(34)35-19-14-22-10-7-6-8-11-22)23(28)12-17-30(24,20-31)26(33)21(31)2/h6-8,10-11,23-24H,2,5,9,12-20H2,1,3-4H3

InChI_3D 1S/C31H40O5/c1-5-25(32)36-31-18-13-24-28(3)15-9-16-29(4,27(34)35-19-14-22-10-7-6-8-11-22)23(28)12-17-30(24,20-31)26(33)21(31)2/h6-8,10-11,23-24H,2,5,9,12-20H2,1,3-4H3/t23-,24-,28+,29+,30+,31-/m0/s1

AuxInfo 1/0/N:28,9,27,26,30,1,2,3,12,4,5,14,13,29,18,17,16,15,31,19,7,6,21,20,11,8,10,25,24,23,22,34,32,33,35,36/E:(7,8)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;;;;;s13;s14;s12;s12;;s13;s14;s7s15s19;s8s16s19s20;s10s17s21;s18s20s21;s24;s25;;s6;s11s28;s29;d8;d10;d11;s10s31;s11s22;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:1.0685,-7.003,0;.1291,-6.66,0;1.8389,-6.3654,0;-.0416,-5.6694,0;1.6682,-5.3748,0;.7271,-5.0218,0;-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;.5573,-4.0363,0;-2.1283,6.9886,0;.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;1.1534,-7.4957,0;-.2547,-6.9805,0;2.3078,-6.5389,0;-.5113,-5.498,0;2.0534,-5.056,0;-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;.0645,-4.1212,0;1.05,-3.9514,0;-1.6366,7.0794,0;-2.62,6.8977,0;-.1053,-3.1357,0;.8802,-2.9659,0;

Duplicates CHEMBL5194513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.sdf

Formula	C₃₁H₄₀O₅
MW	492.65
InChIKey	OSNDHJWLZWFWOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	6.29
logP	5.9962
PSA	69.67
MR	139.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.28865
PM7_Total_Energy_ev	-5824.82068
PM7_Electronic_Energy_ev	-60434.68513
PM7_Dipole_Debye	2.31754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	484.06
PM7_COSMO_Volue_cubic_ang	622.14
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.424
PM7_Global_Hardness_ev	4.712
PM7_Global_Softness_ev	0.21222410865874364
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.178
PM7_Electrophilicity_ev	2.4519576612903227
OPENEYE_Name	2-phenylethyl (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	c1ccc(cc1)CCOC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)OC(=O)CC)C)C
Canonical_SMILES	CCC(=O)O[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCc1ccccc1
InChI	1/C31H40O5/c1-5-25(32)36-31-18-13-24-28(3)15-9-16-29(4,27(34)35-19-14-22-10-7-6-8-11-22)23(28)12-17-30(24,20-31)26(33)21(31)2/h6-8,10-11,23-24H,2,5,9,12-20H2,1,3-4H3
InChI_3D	1S/C31H40O5/c1-5-25(32)36-31-18-13-24-28(3)15-9-16-29(4,27(34)35-19-14-22-10-7-6-8-11-22)23(28)12-17-30(24,20-31)26(33)21(31)2/h6-8,10-11,23-24H,2,5,9,12-20H2,1,3-4H3/t23-,24-,28+,29+,30+,31-/m0/s1
AuxInfo	1/0/N:28,9,27,26,30,1,2,3,12,4,5,14,13,29,18,17,16,15,31,19,7,6,21,20,11,8,10,25,24,23,22,34,32,33,35,36/E:(7,8)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;;;;;s13;s14;s12;s12;;s13;s14;s7s15s19;s8s16s19s20;s10s17s21;s18s20s21;s24;s25;;s6;s11s28;s29;d8;d10;d11;s10s31;s11s22;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:1.0685,-7.003,0;.1291,-6.66,0;1.8389,-6.3654,0;-.0416,-5.6694,0;1.6682,-5.3748,0;.7271,-5.0218,0;-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;.5573,-4.0363,0;-2.1283,6.9886,0;.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;1.1534,-7.4957,0;-.2547,-6.9805,0;2.3078,-6.5389,0;-.5113,-5.498,0;2.0534,-5.056,0;-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;.0645,-4.1212,0;1.05,-3.9514,0;-1.6366,7.0794,0;-2.62,6.8977,0;-.1053,-3.1357,0;.8802,-2.9659,0;
Duplicates	CHEMBL5194513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194513.sdf