CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193632 (2536144)

Formula C₁₆H₁₁NO₅

MW 297.27

InChIKey UWJUERXXPOJKCC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP 1.7371

PSA 103.7

MR 77.6565

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.91679

PM7_Total_Energy_ev -3776.0357

PM7_Electronic_Energy_ev -24565.38478

PM7_Dipole_Debye 1.22924

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 297.16

PM7_COSMO_Volue_cubic_ang 320.19

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.005

PM7_Global_Hardness_ev 3.5025

PM7_Global_Softness_ev 0.28551034975017847

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.875625

PM7_Electrophilicity_ev 3.729826159885796

OPENEYE_Name 2-[(3-hydroxy-9,10-dioxo-2-anthryl)amino]acetic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCC(=O)O

Canonical_SMILES OC(=O)CNc1cc2C(=O)c3ccccc3C(=O)c2cc1O

InChI 1/C16H11NO5/c18-13-6-11-10(5-12(13)17-7-14(19)20)15(21)8-3-1-2-4-9(8)16(11)22/h1-6,17-18H,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H11NO5/c18-13-6-11-10(5-12(13)17-7-14(19)20)15(21)8-3-1-2-4-9(8)16(11)22/h1-6,17-18H,7H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,21,20,22,18,19/E:(19,20)/F:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,21,22,20,18,19/rA:33nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;s15;s11s16;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s21;s22;/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;7.8144,.4977,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6799,-.0031,0;6.0817,1.5078,0;7.8154,1.4977,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;8.2486,1.7473,0;

Duplicates CHEMBL5193632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.sdf

Formula	C₁₆H₁₁NO₅
MW	297.27
InChIKey	UWJUERXXPOJKCC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	1.7371
PSA	103.7
MR	77.6565
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.91679
PM7_Total_Energy_ev	-3776.0357
PM7_Electronic_Energy_ev	-24565.38478
PM7_Dipole_Debye	1.22924
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	297.16
PM7_COSMO_Volue_cubic_ang	320.19
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.005
PM7_Global_Hardness_ev	3.5025
PM7_Global_Softness_ev	0.28551034975017847
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.875625
PM7_Electrophilicity_ev	3.729826159885796
OPENEYE_Name	2-[(3-hydroxy-9,10-dioxo-2-anthryl)amino]acetic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCC(=O)O
Canonical_SMILES	OC(=O)CNc1cc2C(=O)c3ccccc3C(=O)c2cc1O
InChI	1/C16H11NO5/c18-13-6-11-10(5-12(13)17-7-14(19)20)15(21)8-3-1-2-4-9(8)16(11)22/h1-6,17-18H,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H11NO5/c18-13-6-11-10(5-12(13)17-7-14(19)20)15(21)8-3-1-2-4-9(8)16(11)22/h1-6,17-18H,7H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,21,20,22,18,19/E:(19,20)/F:1,2,3,4,5,6,16,7,8,9,10,11,12,15,13,14,17,21,22,20,18,19/rA:33nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7s9;s8s10;;s15;s11s16;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s21;s22;/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;7.8144,.4977,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6799,-.0031,0;6.0817,1.5078,0;7.8154,1.4977,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;8.2486,1.7473,0;
Duplicates	CHEMBL5193632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193632.sdf