CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186822_s0 (2528689)

Formula C₁₈H₁₃NO₇

MW 355.3

InChIKey LBBXRICZHFIOQR-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.07

logP 1.5804

PSA 141

MR 89.0423

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.87002

PM7_Total_Energy_ev -4639.77093

PM7_Electronic_Energy_ev -32952.98342

PM7_Dipole_Debye 1.75658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -1.674

PM7_COSMO_Area_square_ang 340.56

PM7_COSMO_Volue_cubic_ang 383.57

PM7_Electron_Affinity_ev 1.674

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 3.8620296080066723

OPENEYE_Name (2~{S})-2-[(3-hydroxy-9,10-dioxo-2-anthryl)amino]butanedioic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NC(C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1O

InChI 1/C18H13NO7/c20-14-6-11-10(5-12(14)19-13(18(25)26)7-15(21)22)16(23)8-3-1-2-4-9(8)17(11)24/h1-6,13,19-20H,7H2,(H,21,22)(H,25,26)/f/h21,25H

InChI_3D 1S/C18H13NO7/c20-14-6-11-10(5-12(14)19-13(18(25)26)7-15(21)22)16(23)8-3-1-2-4-9(8)17(11)24/h1-6,13,19-20H,7H2,(H,21,22)(H,25,26)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,17,7,8,9,10,11,18,12,15,13,14,16,19,24,22,25,20,21,23,26/E:(21,22)(25,26)/F:1,2,3,4,5,6,17,7,8,9,10,11,18,12,15,13,14,16,19,24,25,22,20,21,26,23/rA:39cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;;s15;s16s17;s11s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0783,-3.5006,0;7.0803,-1.5016,0;6.0793,-2.5006,0;6.0803,-1.5006,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.9439,-4.0014,0;7.5795,-2.3681,0;6.0817,1.5078,0;5.2118,-3.9997,0;7.5812,-.636,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;5.5793,-2.5001,0;6.5793,-2.5011,0;5.5803,-1.5001,0;6.5146,-.251,0;6.0821,2.0078,0;4.7791,-3.7493,0;8.0812,-.6365,0;

Duplicates CHEMBL5186822_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.sdf

Formula	C₁₈H₁₃NO₇
MW	355.3
InChIKey	LBBXRICZHFIOQR-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.07
logP	1.5804
PSA	141
MR	89.0423
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.87002
PM7_Total_Energy_ev	-4639.77093
PM7_Electronic_Energy_ev	-32952.98342
PM7_Dipole_Debye	1.75658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-1.674
PM7_COSMO_Area_square_ang	340.56
PM7_COSMO_Volue_cubic_ang	383.57
PM7_Electron_Affinity_ev	1.674
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	3.8620296080066723
OPENEYE_Name	(2~{S})-2-[(3-hydroxy-9,10-dioxo-2-anthryl)amino]butanedioic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NC(C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1O
InChI	1/C18H13NO7/c20-14-6-11-10(5-12(14)19-13(18(25)26)7-15(21)22)16(23)8-3-1-2-4-9(8)17(11)24/h1-6,13,19-20H,7H2,(H,21,22)(H,25,26)/f/h21,25H
InChI_3D	1S/C18H13NO7/c20-14-6-11-10(5-12(14)19-13(18(25)26)7-15(21)22)16(23)8-3-1-2-4-9(8)17(11)24/h1-6,13,19-20H,7H2,(H,21,22)(H,25,26)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,17,7,8,9,10,11,18,12,15,13,14,16,19,24,22,25,20,21,23,26/E:(21,22)(25,26)/F:1,2,3,4,5,6,17,7,8,9,10,11,18,12,15,13,14,16,19,24,25,22,20,21,26,23/rA:39cCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;;s15;s16s17;s11s18;d13;d14;d15;d16;s12;s15;s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s19;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0783,-3.5006,0;7.0803,-1.5016,0;6.0793,-2.5006,0;6.0803,-1.5006,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.9439,-4.0014,0;7.5795,-2.3681,0;6.0817,1.5078,0;5.2118,-3.9997,0;7.5812,-.636,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;5.5793,-2.5001,0;6.5793,-2.5011,0;5.5803,-1.5001,0;6.5146,-.251,0;6.0821,2.0078,0;4.7791,-3.7493,0;8.0812,-.6365,0;
Duplicates	CHEMBL5186822_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186822_s0.sdf