CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103731_s0 (3840)

Formula C₂₅H₂₀O₄

MW 384.43

InChIKey WORMRQGTWISKMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

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 5.43

logP 5.221

PSA 44.76

MR 112.676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.34239

PM7_Total_Energy_ev -4519.97116

PM7_Electronic_Energy_ev -38453.75041

PM7_Dipole_Debye 1.59724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.025

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 372.12

PM7_COSMO_Volue_cubic_ang 450.72

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.025

PM7_Energy_Gap_ev 6.645

PM7_Global_Hardness_ev 3.3225

PM7_Global_Softness_ev 0.3009781790820166

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.830625

PM7_Electrophilicity_ev 3.3278414221218964

OPENEYE_Name methyl (2~{S})-3-(9-anthryl)-2-(1,3-benzodioxol-5-yl)propanoate

SMILES c1ccc2c(c1)cc3ccccc3c2CC(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@H](c1ccc2c(c1)OCO2)Cc1c2ccccc2cc2c1cccc2

InChI 1/C25H20O4/c1-27-25(26)21(18-10-11-23-24(13-18)29-15-28-23)14-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-13,21H,14-15H2,1H3

InChI_3D 1S/C25H20O4/c1-27-25(26)21(18-10-11-23-24(13-18)29-15-28-23)14-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-13,21H,14-15H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,24,22,13,14,17,15,16,25,18,19,20,21,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;;d5s11;s6d11;d7s13;s8s14;s9d12;s15d16;s10;s12d19;;;;s18;s17s21s24;d21;s19s22;s20s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.8908,-6.2701,0;-6.5168,-1.7636,0;-3.022,-5.7638,0;-5.6456,-1.2564,0;-4.7579,-5.7709,0;-6.5103,-2.771,0;-3.0202,-4.7582,0;-4.768,-1.7564,0;;.868,.5079,0;-5.6329,-4.2717,0;.868,-1.5037,0;-4.7655,-4.7693,0;-5.6402,-3.269,0;-3.896,-4.2641,0;-4.7691,-2.7616,0;0,-1.0058,0;-3.894,-3.2613,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;3.2858,-.5036,0;-2.018,.7144,0;-2.3796,-2.3841,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;-3.8895,-6.7701,0;-6.9511,-1.5158,0;-2.5887,-6.0133,0;-5.648,-.7564,0;-5.1898,-6.0228,0;-6.942,-3.0232,0;-2.5883,-4.5065,0;-4.3356,-1.5053,0;-.4337,.2487,0;.868,1.0079,0;-6.0647,-4.5239,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.5853,.9651,0;-2.4506,.4638,0;-2.2686,1.1471,0;-2.129,-2.8168,0;-2.6302,-1.9515,0;-1.2637,-2.3156,0;

Duplicates CHEMBL103731_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.sdf

Formula	C₂₅H₂₀O₄
MW	384.43
InChIKey	WORMRQGTWISKMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
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	5.43
logP	5.221
PSA	44.76
MR	112.676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.34239
PM7_Total_Energy_ev	-4519.97116
PM7_Electronic_Energy_ev	-38453.75041
PM7_Dipole_Debye	1.59724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.025
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	372.12
PM7_COSMO_Volue_cubic_ang	450.72
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.025
PM7_Energy_Gap_ev	6.645
PM7_Global_Hardness_ev	3.3225
PM7_Global_Softness_ev	0.3009781790820166
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.830625
PM7_Electrophilicity_ev	3.3278414221218964
OPENEYE_Name	methyl (2~{S})-3-(9-anthryl)-2-(1,3-benzodioxol-5-yl)propanoate
SMILES	c1ccc2c(c1)cc3ccccc3c2CC(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@H](c1ccc2c(c1)OCO2)Cc1c2ccccc2cc2c1cccc2
InChI	1/C25H20O4/c1-27-25(26)21(18-10-11-23-24(13-18)29-15-28-23)14-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-13,21H,14-15H2,1H3
InChI_3D	1S/C25H20O4/c1-27-25(26)21(18-10-11-23-24(13-18)29-15-28-23)14-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-13,21H,14-15H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,24,22,13,14,17,15,16,25,18,19,20,21,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;;d5s11;s6d11;d7s13;s8s14;s9d12;s15d16;s10;s12d19;;;;s18;s17s21s24;d21;s19s22;s20s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s23;s24;s24;s25;/rC:-3.8908,-6.2701,0;-6.5168,-1.7636,0;-3.022,-5.7638,0;-5.6456,-1.2564,0;-4.7579,-5.7709,0;-6.5103,-2.771,0;-3.0202,-4.7582,0;-4.768,-1.7564,0;;.868,.5079,0;-5.6329,-4.2717,0;.868,-1.5037,0;-4.7655,-4.7693,0;-5.6402,-3.269,0;-3.896,-4.2641,0;-4.7691,-2.7616,0;0,-1.0058,0;-3.894,-3.2613,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;3.2858,-.5036,0;-2.018,.7144,0;-2.3796,-2.3841,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;-3.8895,-6.7701,0;-6.9511,-1.5158,0;-2.5887,-6.0133,0;-5.648,-.7564,0;-5.1898,-6.0228,0;-6.942,-3.0232,0;-2.5883,-4.5065,0;-4.3356,-1.5053,0;-.4337,.2487,0;.868,1.0079,0;-6.0647,-4.5239,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.5853,.9651,0;-2.4506,.4638,0;-2.2686,1.1471,0;-2.129,-2.8168,0;-2.6302,-1.9515,0;-1.2637,-2.3156,0;
Duplicates	CHEMBL103731_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103731_s0.sdf