CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185266_p0 (2527028)

Formula C₁₈H₁₈N₂O₅

MW 342.35

InChIKey UVHSZRLYTLQMEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.5997

PSA 71.29

MR 91.0345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75737

PM7_Total_Energy_ev -4299.85067

PM7_Electronic_Energy_ev -31710.18581

PM7_Dipole_Debye 6.75651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 356.89

PM7_COSMO_Volue_cubic_ang 391.62

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.1820120164126613

OPENEYE_Name (7-methoxyimidazo[1,2-a]pyridin-2-yl)-(3,4,5-trimethoxyphenyl)methanone

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c(n2)cc(cc3)OC

Canonical_SMILES COc1ccn2c(c1)nc(c2)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C18H18N2O5/c1-22-12-5-6-20-10-13(19-16(20)9-12)17(21)11-7-14(23-2)18(25-4)15(8-11)24-3/h5-10H,1-4H3

InChI_3D 1S/C18H18N2O5/c1-22-12-5-6-20-10-13(19-16(20)9-12)17(21)11-7-14(23-2)18(25-4)15(8-11)24-3/h5-10H,1-4H3

AuxInfo 1/0/N:18,15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,19,20,21,25,22,23,24/E:(2,3)(7,8)(14,15)(23,24)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s13s18;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.2832,1.2271,0;5.7858,.3597,0;2.6938,.311,0;4.7857,.3625,0;4.7857,2.0976,0;6.2883,1.2302,0;5.7908,2.1036,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;3.2831,2.9591,0;7.7908,2.0919,0;5.7907,3.8357,0;-1.732,-1.0082,0;2.6938,-1.3184,0;1.736,0,0;4.7859,-1.3695,0;4.2831,2.9622,0;7.2883,1.2273,0;6.2908,2.9697,0;-.8653,-1.507,0;3.7832,1.2263,0;6.0352,-.0737,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.2846,2.4592,0;3.2816,3.4591,0;2.7831,2.9576,0;7.3585,2.3432,0;8.2231,1.8407,0;8.0421,2.5242,0;5.3577,3.5857,0;5.5407,4.2687,0;6.2237,4.0857,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;

Duplicates CHEMBL5185266_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.sdf

Formula	C₁₈H₁₈N₂O₅
MW	342.35
InChIKey	UVHSZRLYTLQMEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.5997
PSA	71.29
MR	91.0345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75737
PM7_Total_Energy_ev	-4299.85067
PM7_Electronic_Energy_ev	-31710.18581
PM7_Dipole_Debye	6.75651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	356.89
PM7_COSMO_Volue_cubic_ang	391.62
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.1820120164126613
OPENEYE_Name	(7-methoxyimidazo[1,2-a]pyridin-2-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)c2cn3c(n2)cc(cc3)OC
Canonical_SMILES	COc1ccn2c(c1)nc(c2)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C18H18N2O5/c1-22-12-5-6-20-10-13(19-16(20)9-12)17(21)11-7-14(23-2)18(25-4)15(8-11)24-3/h5-10H,1-4H3
InChI_3D	1S/C18H18N2O5/c1-22-12-5-6-20-10-13(19-16(20)9-12)17(21)11-7-14(23-2)18(25-4)15(8-11)24-3/h5-10H,1-4H3
AuxInfo	1/0/N:18,15,16,17,11,12,1,2,10,3,4,13,8,5,6,9,14,7,19,20,21,25,22,23,24/E:(2,3)(7,8)(14,15)(23,24)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;;s9;;d11;d10s11;s4s8;;;;;s8d9;s3s9s12;d14;s5s15;s6s16;s7s17;s13s18;s1;s2;s3;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.2832,1.2271,0;5.7858,.3597,0;2.6938,.311,0;4.7857,.3625,0;4.7857,2.0976,0;6.2883,1.2302,0;5.7908,2.1036,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;3.2831,2.9591,0;7.7908,2.0919,0;5.7907,3.8357,0;-1.732,-1.0082,0;2.6938,-1.3184,0;1.736,0,0;4.7859,-1.3695,0;4.2831,2.9622,0;7.2883,1.2273,0;6.2908,2.9697,0;-.8653,-1.507,0;3.7832,1.2263,0;6.0352,-.0737,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;3.2846,2.4592,0;3.2816,3.4591,0;2.7831,2.9576,0;7.3585,2.3432,0;8.2231,1.8407,0;8.0421,2.5242,0;5.3577,3.5857,0;5.5407,4.2687,0;6.2237,4.0857,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;
Duplicates	CHEMBL5185266_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185266_p0.sdf