CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192154 (2534519)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey ANJHKTSFYUIBCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 3.9786

PSA 63.6

MR 105.176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.22601

PM7_Total_Energy_ev -4438.01649

PM7_Electronic_Energy_ev -41415.41631

PM7_Dipole_Debye 3.62503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 370.1

PM7_COSMO_Volue_cubic_ang 473.48

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.4205600876277904

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

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

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

InChI 1/C23H32O4/c1-5-13-27-19(25)21(4)10-6-9-20(3)16(21)7-11-22-14-23(26,12-8-17(20)22)15(2)18(22)24/h5,16-17,26H,1-2,6-14H2,3-4H3

InChI_3D 1S/C23H32O4/c1-5-13-27-19(25)21(4)10-6-9-20(3)16(21)7-11-22-14-23(26,12-8-17(20)22)15(2)18(22)24/h5,16-17,26H,1-2,6-14H2,3-4H3/t16-,17-,20+,21+,22+,23-/m0/s1

AuxInfo 1/0/N:4,3,22,21,5,7,9,8,13,12,11,10,23,14,1,16,15,2,6,20,19,18,17,24,25,26,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;s5;d2;d6;s17;s6s23;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.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;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;.2176,-2.0654,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.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;-.1053,-3.1357,0;.8802,-2.9659,0;-3.1785,5.5233,0;

Duplicates CHEMBL5192154

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	ANJHKTSFYUIBCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	3.9786
PSA	63.6
MR	105.176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.22601
PM7_Total_Energy_ev	-4438.01649
PM7_Electronic_Energy_ev	-41415.41631
PM7_Dipole_Debye	3.62503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	370.1
PM7_COSMO_Volue_cubic_ang	473.48
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.4205600876277904
OPENEYE_Name	allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)O)C)(C(=O)OCC=C)C
Canonical_SMILES	C=CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)O)C
InChI	1/C23H32O4/c1-5-13-27-19(25)21(4)10-6-9-20(3)16(21)7-11-22-14-23(26,12-8-17(20)22)15(2)18(22)24/h5,16-17,26H,1-2,6-14H2,3-4H3
InChI_3D	1S/C23H32O4/c1-5-13-27-19(25)21(4)10-6-9-20(3)16(21)7-11-22-14-23(26,12-8-17(20)22)15(2)18(22)24/h5,16-17,26H,1-2,6-14H2,3-4H3/t16-,17-,20+,21+,22+,23-/m0/s1
AuxInfo	1/0/N:4,3,22,21,5,7,9,8,13,12,11,10,23,14,1,16,15,2,6,20,19,18,17,24,25,26,27/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;s8;s9;s7;s7;;s8;s9;s1s10s14;s2s11s14s15;s6s12s16;s13s15s16;s19;s20;s5;d2;d6;s17;s6s23;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;.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;.3874,-3.0508,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;.2176,-2.0654,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.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;-.1053,-3.1357,0;.8802,-2.9659,0;-3.1785,5.5233,0;
Duplicates	CHEMBL5192154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192154.sdf