CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109346 (10031)

Formula C₂₄H₂₀O₄

MW 372.42

InChIKey CABXEAJDBBIAPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.6136

PSA 52.6

MR 111.89

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.37901

PM7_Total_Energy_ev -4398.62692

PM7_Electronic_Energy_ev -34447.74349

PM7_Dipole_Debye 2.76767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 389.38

PM7_COSMO_Volue_cubic_ang 437.27

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 3.2116905190519054

OPENEYE_Name (9-acetoxy-7,12-dimethyl-benzo[a]anthracen-3-yl) acetate

SMILES c1cc2c(c3c1cc(cc3)OC(=O)C)c(c4ccc(cc4c2C)OC(=O)C)C

Canonical_SMILES CC(=O)Oc1ccc2c(c1)c(C)c1c(c2C)c2ccc(cc2cc1)OC(=O)C

InChI 1/C24H20O4/c1-13-21-8-5-17-11-18(27-15(3)25)7-10-22(17)24(21)14(2)20-9-6-19(12-23(13)20)28-16(4)26/h5-12H,1-4H3

InChI_3D 1S/C24H20O4/c1-13-21-8-5-17-11-18(27-15(3)25)7-10-22(17)24(21)14(2)20-9-6-19(12-23(13)20)28-16(4)26/h5-12H,1-4H3

AuxInfo 1/0/N:21,22,23,24,1,6,5,2,4,3,7,8,15,16,19,20,9,17,18,12,11,10,13,14,25,26,27,28/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1s7;s3d9;s2;s4;s8s12;s10d11;s11d13;d12s14;s5d7;s6d8;;;s15;s16;s19;s20;d19;d20;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-5.2449,-.9818,0;-.874,.5136,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;;-6.1156,-2.5002,0;.8796,1.4921,0;-6.9795,-4.0014,0;-3.5161,-4.0056,0;-3.4981,.7622,0;1.7501,1.9842,0;-7.8448,-4.5027,0;.0181,1.9999,0;-6.1128,-4.5002,0;.8705,.4921,0;-6.9809,-3.0014,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-5.2449,-.4818,0;-.8696,1.0136,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;1.5041,2.4195,0;1.9962,1.5489,0;2.1854,2.2303,0;-7.5942,-4.9353,0;-8.0954,-4.07,0;-8.2775,-4.7533,0;

Duplicates CHEMBL109346

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.sdf

Formula	C₂₄H₂₀O₄
MW	372.42
InChIKey	CABXEAJDBBIAPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.6136
PSA	52.6
MR	111.89
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.37901
PM7_Total_Energy_ev	-4398.62692
PM7_Electronic_Energy_ev	-34447.74349
PM7_Dipole_Debye	2.76767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	389.38
PM7_COSMO_Volue_cubic_ang	437.27
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	3.2116905190519054
OPENEYE_Name	(9-acetoxy-7,12-dimethyl-benzo[a]anthracen-3-yl) acetate
SMILES	c1cc2c(c3c1cc(cc3)OC(=O)C)c(c4ccc(cc4c2C)OC(=O)C)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)c(C)c1c(c2C)c2ccc(cc2cc1)OC(=O)C
InChI	1/C24H20O4/c1-13-21-8-5-17-11-18(27-15(3)25)7-10-22(17)24(21)14(2)20-9-6-19(12-23(13)20)28-16(4)26/h5-12H,1-4H3
InChI_3D	1S/C24H20O4/c1-13-21-8-5-17-11-18(27-15(3)25)7-10-22(17)24(21)14(2)20-9-6-19(12-23(13)20)28-16(4)26/h5-12H,1-4H3
AuxInfo	1/0/N:21,22,23,24,1,6,5,2,4,3,7,8,15,16,19,20,9,17,18,12,11,10,13,14,25,26,27,28/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;s1s7;s3d9;s2;s4;s8s12;s10d11;s11d13;d12s14;s5d7;s6d8;;;s15;s16;s19;s20;d19;d20;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-5.2449,-.9818,0;-.874,.5136,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-3.5031,-.9878,0;;-6.1156,-2.5002,0;.8796,1.4921,0;-6.9795,-4.0014,0;-3.5161,-4.0056,0;-3.4981,.7622,0;1.7501,1.9842,0;-7.8448,-4.5027,0;.0181,1.9999,0;-6.1128,-4.5002,0;.8705,.4921,0;-6.9809,-3.0014,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-5.2449,-.4818,0;-.8696,1.0136,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-3.0161,-4.0078,0;-4.0161,-4.0034,0;-3.5184,-4.5056,0;-3.9981,.7636,0;-2.9981,.7608,0;-3.4966,1.2622,0;1.5041,2.4195,0;1.9962,1.5489,0;2.1854,2.2303,0;-7.5942,-4.9353,0;-8.0954,-4.07,0;-8.2775,-4.7533,0;
Duplicates	CHEMBL109346
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109346.sdf