CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103969_s0 (4089)

Formula C₂₃H₂₀O₄

MW 360.41

InChIKey PFQISMRUXMIYPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.504

PSA 44.76

MR 102.151

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.12828

PM7_Total_Energy_ev -4274.46857

PM7_Electronic_Energy_ev -35214.37274

PM7_Dipole_Debye 2.02308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 362.23

PM7_COSMO_Volue_cubic_ang 435.61

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.3133758873368446

OPENEYE_Name methyl (2~{S})-2-(1,3-benzodioxol-5-yl)-3,3-diphenyl-propanoate

SMILES c1ccc(cc1)C(c2ccccc2)C(c3ccc4c(c3)OCO4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](C(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2

InChI 1/C23H20O4/c1-25-23(24)22(18-12-13-19-20(14-18)27-15-26-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22H,15H2,1H3

InChI_3D 1S/C23H20O4/c1-25-23(24)22(18-12-13-19-20(14-18)27-15-26-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22H,15H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,23,19,24,27,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;;;s14s15;s16s19s22;d19;s17s20;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s21;s22;s23;/rC:.8717,-6.0022,0;-4.2671,-4.633,0;1.373,-5.1369,0;-.1284,-6.0065,0;-3.4018,-5.1343,0;-4.2714,-3.633,0;.8692,-4.2671,0;-.6322,-5.1367,0;-2.5319,-4.6305,0;-3.4015,-3.1292,0;;.868,.5079,0;.868,-1.5037,0;-.136,-4.2626,0;-2.5274,-3.6254,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;3.2858,-.5036,0;-2.018,.7144,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;1.1223,-6.4349,0;-4.6997,-4.8836,0;1.873,-5.1369,0;-.3771,-6.4402,0;-3.4018,-5.6343,0;-4.7051,-3.3842,0;1.1198,-3.8345,0;-1.1322,-5.1389,0;-2.0993,-4.8812,0;-3.4037,-2.6292,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.4506,.4638,0;-1.5853,.9651,0;-2.2686,1.1471,0;-.5804,-2.4976,0;-1.947,-2.1335,0;

Duplicates CHEMBL103969_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.sdf

Formula	C₂₃H₂₀O₄
MW	360.41
InChIKey	PFQISMRUXMIYPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.504
PSA	44.76
MR	102.151
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.12828
PM7_Total_Energy_ev	-4274.46857
PM7_Electronic_Energy_ev	-35214.37274
PM7_Dipole_Debye	2.02308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	362.23
PM7_COSMO_Volue_cubic_ang	435.61
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.3133758873368446
OPENEYE_Name	methyl (2~{S})-2-(1,3-benzodioxol-5-yl)-3,3-diphenyl-propanoate
SMILES	c1ccc(cc1)C(c2ccccc2)C(c3ccc4c(c3)OCO4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](C(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2
InChI	1/C23H20O4/c1-25-23(24)22(18-12-13-19-20(14-18)27-15-26-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22H,15H2,1H3
InChI_3D	1S/C23H20O4/c1-25-23(24)22(18-12-13-19-20(14-18)27-15-26-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-22H,15H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,23,19,24,27,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;;;s14s15;s16s19s22;d19;s17s20;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s21;s22;s23;/rC:.8717,-6.0022,0;-4.2671,-4.633,0;1.373,-5.1369,0;-.1284,-6.0065,0;-3.4018,-5.1343,0;-4.2714,-3.633,0;.8692,-4.2671,0;-.6322,-5.1367,0;-2.5319,-4.6305,0;-3.4015,-3.1292,0;;.868,.5079,0;.868,-1.5037,0;-.136,-4.2626,0;-2.5274,-3.6254,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;3.2858,-.5036,0;-2.018,.7144,0;-1.0131,-2.7482,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;1.1223,-6.4349,0;-4.6997,-4.8836,0;1.873,-5.1369,0;-.3771,-6.4402,0;-3.4018,-5.6343,0;-4.7051,-3.3842,0;1.1198,-3.8345,0;-1.1322,-5.1389,0;-2.0993,-4.8812,0;-3.4037,-2.6292,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.4506,.4638,0;-1.5853,.9651,0;-2.2686,1.1471,0;-.5804,-2.4976,0;-1.947,-2.1335,0;
Duplicates	CHEMBL103969_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103969_s0.sdf