CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193856 (2536406)

Formula C₃₁H₄₆O₅

MW 498.7

InChIKey RLKMQGXDLREJCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 86

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 7.26

logP 6.7239

PSA 69.67

MR 142.115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.44648

PM7_Total_Energy_ev -5906.82694

PM7_Electronic_Energy_ev -62316.42726

PM7_Dipole_Debye 2.18685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 501.27

PM7_COSMO_Volue_cubic_ang 636.11

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.462123431072672

OPENEYE_Name 2-cyclohexylethyl (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)OCCC5CCCCC5)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/C31H46O5/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/h22-24H,2,5-20H2,1,3-4H3

InChI_3D 1S/C31H46O5/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/h22-24H,2,5-20H2,1,3-4H3/t23-,24-,28+,29+,30+,31-/m0/s1

AuxInfo 1/0/N:28,3,27,26,29,6,7,8,9,12,13,11,10,30,17,16,15,14,31,18,1,21,20,19,5,2,4,25,24,23,22,34,32,33,35,36/E:(7,8)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s6;s6;;;;s7;s8;s10;s11;s9;s9;;s10;s11;s12s13;s1s14s18;s2s15s18s19;s4s16s20;s17s19s20;s24;s25;;s5s28;s21;s30;d2;d4;d5;s4s31;s5s22;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/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;-.1609,-7.496,0;-.6584,-6.6285,0;.8391,-7.5048,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-.1507,-5.7609,0;1.3467,-6.6372,0;-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;.8544,-5.7609,0;-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;-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;-.0775,-7.989,0;-.6316,-7.6647,0;-1.0427,-6.9484,0;-1.0398,-6.3052,0;1.3077,-7.679,0;.7484,-7.9965,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6199,-5.5881,0;-.0629,-5.2687,0;1.7329,-6.3196,0;1.7272,-6.9616,0;-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;1.3256,-5.5936,0;-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;-1.6366,7.0794,0;-2.62,6.8977,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;

Duplicates CHEMBL5193856

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.sdf

Formula	C₃₁H₄₆O₅
MW	498.7
InChIKey	RLKMQGXDLREJCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	86
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	7.26
logP	6.7239
PSA	69.67
MR	142.115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.44648
PM7_Total_Energy_ev	-5906.82694
PM7_Electronic_Energy_ev	-62316.42726
PM7_Dipole_Debye	2.18685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	501.27
PM7_COSMO_Volue_cubic_ang	636.11
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.462123431072672
OPENEYE_Name	2-cyclohexylethyl (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)OCCC5CCCCC5)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/C31H46O5/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/h22-24H,2,5-20H2,1,3-4H3
InChI_3D	1S/C31H46O5/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/h22-24H,2,5-20H2,1,3-4H3/t23-,24-,28+,29+,30+,31-/m0/s1
AuxInfo	1/0/N:28,3,27,26,29,6,7,8,9,12,13,11,10,30,17,16,15,14,31,18,1,21,20,19,5,2,4,25,24,23,22,34,32,33,35,36/E:(7,8)(10,11)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s6;s6;;;;s7;s8;s10;s11;s9;s9;;s10;s11;s12s13;s1s14s18;s2s15s18s19;s4s16s20;s17s19s20;s24;s25;;s5s28;s21;s30;d2;d4;d5;s4s31;s5s22;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/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;-.1609,-7.496,0;-.6584,-6.6285,0;.8391,-7.5048,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-.1507,-5.7609,0;1.3467,-6.6372,0;-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;.8544,-5.7609,0;-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;-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;-.0775,-7.989,0;-.6316,-7.6647,0;-1.0427,-6.9484,0;-1.0398,-6.3052,0;1.3077,-7.679,0;.7484,-7.9965,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6199,-5.5881,0;-.0629,-5.2687,0;1.7329,-6.3196,0;1.7272,-6.9616,0;-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;1.3256,-5.5936,0;-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;-1.6366,7.0794,0;-2.62,6.8977,0;.0645,-4.1212,0;1.05,-3.9514,0;-.1053,-3.1357,0;.8802,-2.9659,0;
Duplicates	CHEMBL5193856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193856.sdf