CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199919 (2542913)

Formula C₂₃H₃₂O₅

MW 388.5

InChIKey QNQMHSZRCJBPEG-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.2949

PSA 80.67

MR 106.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.27136

PM7_Total_Energy_ev -4734.59448

PM7_Electronic_Energy_ev -44261.62486

PM7_Dipole_Debye 2.64988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 373.48

PM7_COSMO_Volue_cubic_ang 477.5

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.524556412551332

OPENEYE_Name (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-carboxylic acid

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

InChI 1/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/t15-,16-,20+,21+,22+,23-/m0/s1

AuxInfo 1/1/N:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,25,27,28/E:(26,27)/F:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,27,25,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;s5s22;d2;d4;d5;s4;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;s27;/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;-2.1283,6.9886,0;-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;-1.6366,7.0794,0;-2.62,6.8977,0;.3025,-2.5581,0;

Duplicates CHEMBL5199919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.sdf

Formula	C₂₃H₃₂O₅
MW	388.5
InChIKey	QNQMHSZRCJBPEG-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.2949
PSA	80.67
MR	106.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.27136
PM7_Total_Energy_ev	-4734.59448
PM7_Electronic_Energy_ev	-44261.62486
PM7_Dipole_Debye	2.64988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	373.48
PM7_COSMO_Volue_cubic_ang	477.5
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.524556412551332
OPENEYE_Name	(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-carboxylic acid
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC)C)(C(=O)O)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)O
InChI	1/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/t15-,16-,20+,21+,22+,23-/m0/s1
AuxInfo	1/1/N:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,25,27,28/E:(26,27)/F:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,27,25,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;s5s22;d2;d4;d5;s4;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;s27;/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;-2.1283,6.9886,0;-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;-1.6366,7.0794,0;-2.62,6.8977,0;.3025,-2.5581,0;
Duplicates	CHEMBL5199919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.sdf