CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190108 (2532282)

Formula C₂₄H₁₇NO₇

MW 431.4

InChIKey KUZOBYQYCRZEJK-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 1.35

logP 3.178

PSA 141

MR 114.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.83618

PM7_Total_Energy_ev -5430.61739

PM7_Electronic_Energy_ev -41982.84849

PM7_Dipole_Debye 2.2386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 419.4

PM7_COSMO_Volue_cubic_ang 473.31

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 3.597511977131278

OPENEYE_Name 2-(carboxymethyl)-5-[[(3-hydroxy-9,10-dioxo-2-anthryl)amino]methyl]benzoic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCc4ccc(c(c4)C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1C(=O)O)CNc1cc2c(cc1O)C(=O)c1c(C2=O)cccc1

InChI 1/C24H17NO7/c26-20-10-18-17(22(29)14-3-1-2-4-15(14)23(18)30)9-19(20)25-11-12-5-6-13(8-21(27)28)16(7-12)24(31)32/h1-7,9-10,25-26H,8,11H2,(H,27,28)(H,31,32)/f/h27,31H

InChI_3D 1S/C24H17NO7/c26-20-10-18-17(22(29)14-3-1-2-4-15(14)23(18)30)9-19(20)25-11-12-5-6-13(8-21(27)28)16(7-12)24(31)32/h1-7,9-10,25-26H,8,11H2,(H,27,28)(H,31,32)

AuxInfo 1/1/N:1,2,3,4,5,6,9,23,7,8,24,15,16,10,11,14,12,13,17,18,22,19,20,21,25,30,29,32,26,27,28,31/E:(27,28)(31,32)/F:1,2,3,4,5,6,9,23,7,8,24,15,16,10,11,14,12,13,17,18,22,19,20,21,25,30,32,29,26,27,31,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d4s10;d7;d8s12;s9;s5d9;s6d14;s7;s8d17;s10s12;s11s13;s14;;s16s22;s15;s17s24;d19;d20;d21;d22;s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s30;s31;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;7.8125,1.4977,0;8.6835,1.9995,0;4.3422,-.5013,0;4.3415,1.5149,0;8.6785,-.0057,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;9.5495,.4961,0;7.8144,.4977,0;9.5564,1.5012,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;10.4135,-.0073,0;11.2895,2.4995,0;10.4229,2.0003,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;10.4096,-1.0073,0;12.155,1.9986,0;6.0817,1.5078,0;11.2815,.4892,0;11.2905,3.4995,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;7.3793,1.7475,0;8.6825,2.4995,0;4.3417,-1.0013,0;4.3406,2.0149,0;8.6772,-.5057,0;10.1734,2.4336,0;10.6725,1.5671,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;11.7136,.2375,0;11.7237,3.749,0;

Duplicates CHEMBL5190108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.sdf

Formula	C₂₄H₁₇NO₇
MW	431.4
InChIKey	KUZOBYQYCRZEJK-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	1.35
logP	3.178
PSA	141
MR	114.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.83618
PM7_Total_Energy_ev	-5430.61739
PM7_Electronic_Energy_ev	-41982.84849
PM7_Dipole_Debye	2.2386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	419.4
PM7_COSMO_Volue_cubic_ang	473.31
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	3.597511977131278
OPENEYE_Name	2-(carboxymethyl)-5-[[(3-hydroxy-9,10-dioxo-2-anthryl)amino]methyl]benzoic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCc4ccc(c(c4)C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1C(=O)O)CNc1cc2c(cc1O)C(=O)c1c(C2=O)cccc1
InChI	1/C24H17NO7/c26-20-10-18-17(22(29)14-3-1-2-4-15(14)23(18)30)9-19(20)25-11-12-5-6-13(8-21(27)28)16(7-12)24(31)32/h1-7,9-10,25-26H,8,11H2,(H,27,28)(H,31,32)/f/h27,31H
InChI_3D	1S/C24H17NO7/c26-20-10-18-17(22(29)14-3-1-2-4-15(14)23(18)30)9-19(20)25-11-12-5-6-13(8-21(27)28)16(7-12)24(31)32/h1-7,9-10,25-26H,8,11H2,(H,27,28)(H,31,32)
AuxInfo	1/1/N:1,2,3,4,5,6,9,23,7,8,24,15,16,10,11,14,12,13,17,18,22,19,20,21,25,30,29,32,26,27,28,31/E:(27,28)(31,32)/F:1,2,3,4,5,6,9,23,7,8,24,15,16,10,11,14,12,13,17,18,22,19,20,21,25,30,32,29,26,27,31,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3;d4s10;d7;d8s12;s9;s5d9;s6d14;s7;s8d17;s10s12;s11s13;s14;;s16s22;s15;s17s24;d19;d20;d21;d22;s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s30;s31;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;7.8125,1.4977,0;8.6835,1.9995,0;4.3422,-.5013,0;4.3415,1.5149,0;8.6785,-.0057,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;9.5495,.4961,0;7.8144,.4977,0;9.5564,1.5012,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;10.4135,-.0073,0;11.2895,2.4995,0;10.4229,2.0003,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;10.4096,-1.0073,0;12.155,1.9986,0;6.0817,1.5078,0;11.2815,.4892,0;11.2905,3.4995,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;7.3793,1.7475,0;8.6825,2.4995,0;4.3417,-1.0013,0;4.3406,2.0149,0;8.6772,-.5057,0;10.1734,2.4336,0;10.6725,1.5671,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;11.7136,.2375,0;11.7237,3.749,0;
Duplicates	CHEMBL5190108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190108.sdf