CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109482 (10183)

Formula C₂₂H₁₂N₂O₅

MW 384.35

InChIKey DWCSLQKDICNPER-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 4.0586

PSA 100.71

MR 106.921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.60702

PM7_Total_Energy_ev -4711.19155

PM7_Electronic_Energy_ev -34724.0801

PM7_Dipole_Debye 1.89131

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 374.78

PM7_COSMO_Volue_cubic_ang 412.49

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -5.6545

PM7_Electronigativity_ev 5.6545

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 4.474929356193142

OPENEYE_Name 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1ccc2c(c1)nc(o2)c3cccc(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)c1oc2c(n1)cccc2

InChI 1/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)/f/h27H

InChI_3D 1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,8,7,9,6,5,10,11,12,15,17,13,14,16,18,19,20,21,22,23,24,25,26,27,29,28/E:(27,28)/F:1,2,3,4,8,7,9,6,5,10,11,12,15,17,13,14,16,18,19,20,21,22,23,24,25,26,29,27,28/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;;;s4d10;s5;s11d13;s6d11;d7;d8s10;d9s16;s12;s13;s14;s15;s16d19;s17s20s21;d20;d21;d22;s18s19;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;6.6328,-3.8362,0;7.5074,-4.3327,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;8.3735,-2.8279,0;4.2858,.5024,0;6.6372,-2.8306,0;7.5087,-2.3258,0;8.3777,-3.8286,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;5.888,-2.1577,0;7.2979,-1.3409,0;9.2452,-4.3261,0;2.6938,-.3125,0;6.2962,-1.2371,0;4.9102,-2.367,0;7.966,-.5968,0;9.248,-5.3261,0;2.6938,1.3169,0;10.1098,-3.8236,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;6.2002,-4.0869,0;7.5096,-4.8327,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;8.8063,-2.5775,0;10.5435,-4.0724,0;

Duplicates CHEMBL109482

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.sdf

Formula	C₂₂H₁₂N₂O₅
MW	384.35
InChIKey	DWCSLQKDICNPER-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	4.0586
PSA	100.71
MR	106.921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.60702
PM7_Total_Energy_ev	-4711.19155
PM7_Electronic_Energy_ev	-34724.0801
PM7_Dipole_Debye	1.89131
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	374.78
PM7_COSMO_Volue_cubic_ang	412.49
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-5.6545
PM7_Electronigativity_ev	5.6545
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	4.474929356193142
OPENEYE_Name	2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc2c(c1)nc(o2)c3cccc(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)c1oc2c(n1)cccc2
InChI	1/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)/f/h27H
InChI_3D	1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,8,7,9,6,5,10,11,12,15,17,13,14,16,18,19,20,21,22,23,24,25,26,27,29,28/E:(27,28)/F:1,2,3,4,8,7,9,6,5,10,11,12,15,17,13,14,16,18,19,20,21,22,23,24,25,26,29,27,28/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;;;s4d10;s5;s11d13;s6d11;d7;d8s10;d9s16;s12;s13;s14;s15;s16d19;s17s20s21;d20;d21;d22;s18s19;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s29;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;6.6328,-3.8362,0;7.5074,-4.3327,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;8.3735,-2.8279,0;4.2858,.5024,0;6.6372,-2.8306,0;7.5087,-2.3258,0;8.3777,-3.8286,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;5.888,-2.1577,0;7.2979,-1.3409,0;9.2452,-4.3261,0;2.6938,-.3125,0;6.2962,-1.2371,0;4.9102,-2.367,0;7.966,-.5968,0;9.248,-5.3261,0;2.6938,1.3169,0;10.1098,-3.8236,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;6.2002,-4.0869,0;7.5096,-4.8327,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;8.8063,-2.5775,0;10.5435,-4.0724,0;
Duplicates	CHEMBL109482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109482.sdf