CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107801 (8349)

Formula C₁₉H₁₇NO₇

MW 371.35

InChIKey XMHWKGCSSCYSER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.852

PSA 81.29

MR 95.28

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.99051

PM7_Total_Energy_ev -4813.15089

PM7_Electronic_Energy_ev -37531.17728

PM7_Dipole_Debye 5.65657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 349.97

PM7_COSMO_Volue_cubic_ang 409.19

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.8313567698502577

OPENEYE_Name 4-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)oxazol-2-one

SMILES c1cc2c(cc1c3coc(=O)n3c4cc(c(c(c4)OC)OC)OC)OCO2

Canonical_SMILES COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc2c(c1)OCO2

InChI 1/C19H17NO7/c1-22-16-7-12(8-17(23-2)18(16)24-3)20-13(9-25-19(20)21)11-4-5-14-15(6-11)27-10-26-14/h4-9H,10H2,1-3H3

InChI_3D 1S/C19H17NO7/c1-22-16-7-12(8-17(23-2)18(16)24-3)20-13(9-25-19(20)21)11-4-5-14-15(6-11)27-10-26-14/h4-9H,10H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,13,16,6,7,14,8,9,10,11,12,15,20,21,25,26,27,24,22,23/E:(1,2)(7,8)(16,17)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;d15;s8s16;s9s16;s13s15;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-2.0308,-1.3094,0;-2.6266,-2.1196,0;-.626,-2.3297,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-2.2121,-3.0359,0;-1.2105,-3.1411,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-1.8732,-4.6298,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;2.2646,1.2597,0;-2.6215,-3.9559,0;-1.001,-4.1261,0;.5007,1.5426,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-2.2329,-.852,0;-3.1239,-2.0673,0;-.1287,-2.3816,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-2.2447,-4.9643,0;-1.5793,-5.0343,0;5.0291,-.6992,0;4.1148,-.2942,0;4.7745,-.0396,0;2.3474,-3.9666,0;1.536,-4.551,0;2.234,-4.6645,0;4.2979,-2.6465,0;4.4013,-3.6411,0;4.8469,-3.0921,0;

Duplicates CHEMBL107801

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.sdf

Formula	C₁₉H₁₇NO₇
MW	371.35
InChIKey	XMHWKGCSSCYSER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.852
PSA	81.29
MR	95.28
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.99051
PM7_Total_Energy_ev	-4813.15089
PM7_Electronic_Energy_ev	-37531.17728
PM7_Dipole_Debye	5.65657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	349.97
PM7_COSMO_Volue_cubic_ang	409.19
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.8313567698502577
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)oxazol-2-one
SMILES	c1cc2c(cc1c3coc(=O)n3c4cc(c(c(c4)OC)OC)OC)OCO2
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc2c(c1)OCO2
InChI	1/C19H17NO7/c1-22-16-7-12(8-17(23-2)18(16)24-3)20-13(9-25-19(20)21)11-4-5-14-15(6-11)27-10-26-14/h4-9H,10H2,1-3H3
InChI_3D	1S/C19H17NO7/c1-22-16-7-12(8-17(23-2)18(16)24-3)20-13(9-25-19(20)21)11-4-5-14-15(6-11)27-10-26-14/h4-9H,10H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,13,16,6,7,14,8,9,10,11,12,15,20,21,25,26,27,24,22,23/E:(1,2)(7,8)(16,17)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s6d13;;;;;;s7s14s15;d15;s8s16;s9s16;s13s15;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-2.0308,-1.3094,0;-2.6266,-2.1196,0;-.626,-2.3297,0;2.5826,-.7034,0;1.1778,-1.7216,0;-1.0305,-1.4144,0;1.5883,-.8097,0;-2.2121,-3.0359,0;-1.2105,-3.1411,0;3.1725,-1.5173,0;1.7677,-2.5355,0;2.7681,-2.4375,0;-.3065,.9519,0;;1.3131,.9519,0;-1.8732,-4.6298,0;4.572,-.4967,0;1.9417,-4.2588,0;4.3496,-3.1438,0;1.0014,0,0;2.2646,1.2597,0;-2.6215,-3.9559,0;-1.001,-4.1261,0;.5007,1.5426,0;4.1669,-1.411,0;1.3573,-3.4474,0;3.3549,-3.2472,0;-2.2329,-.852,0;-3.1239,-2.0673,0;-.1287,-2.3816,0;2.7859,-.2466,0;.6804,-1.7726,0;-.7821,1.1062,0;-2.2447,-4.9643,0;-1.5793,-5.0343,0;5.0291,-.6992,0;4.1148,-.2942,0;4.7745,-.0396,0;2.3474,-3.9666,0;1.536,-4.551,0;2.234,-4.6645,0;4.2979,-2.6465,0;4.4013,-3.6411,0;4.8469,-3.0921,0;
Duplicates	CHEMBL107801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107801.sdf