CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195754 (2538487)

Formula C₂₄H₁₇NO₈

MW 447.4

InChIKey FAVOAKBENZCWLQ-NZRUPFPENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.8836

PSA 161.23

MR 116.092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.97574

PM7_Total_Energy_ev -5725.75254

PM7_Electronic_Energy_ev -45045.00761

PM7_Dipole_Debye 4.85644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -1.77

PM7_COSMO_Area_square_ang 423.98

PM7_COSMO_Volue_cubic_ang 480.8

PM7_Electron_Affinity_ev 1.77

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 3.9828750353007627

OPENEYE_Name 2-(carboxymethyl)-5-[[(3,4-dihydroxy-9,10-dioxo-2-anthryl)amino]methyl]benzoic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NCc4ccc(c(c4)C(=O)O)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1C(=O)O)CNc1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O

InChI 1/C24H17NO8/c26-18(27)8-12-6-5-11(7-15(12)24(32)33)10-25-17-9-16-19(23(31)22(17)30)21(29)14-4-2-1-3-13(14)20(16)28/h1-7,9,25,30-31H,8,10H2,(H,26,27)(H,32,33)/f/h26,32H

InChI_3D 1S/C24H17NO8/c26-18(27)8-12-6-5-11(7-15(12)24(32)33)10-25-17-9-16-19(23(31)22(17)30)21(29)14-4-2-1-3-13(14)20(16)28/h1-7,9,25,30-31H,8,10H2,(H,26,27)(H,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,8,23,7,24,14,15,9,10,13,11,16,22,12,19,20,18,17,21,25,29,33,26,27,31,30,28,32/E:(26,27)(32,33)/F:1,2,3,4,5,6,8,23,7,24,14,15,9,10,13,11,16,22,12,19,20,18,17,21,25,33,29,26,27,31,30,32,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;d7;s11;s8;s5d8;s6d13;s7;d12;d16s17;s9s11;s10s12;s13;;s15s22;s14;s16s24;d19;d20;d21;d22;s17;s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s30;s31;s32;s33;/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;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;4.3415,1.5149,0;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;4.3398,2.5149,0;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;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;3.9063,2.7641,0;6.0821,2.0078,0;11.7136,.2375,0;11.7237,3.749,0;

Duplicates CHEMBL5195754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.sdf

Formula	C₂₄H₁₇NO₈
MW	447.4
InChIKey	FAVOAKBENZCWLQ-NZRUPFPENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.8836
PSA	161.23
MR	116.092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.97574
PM7_Total_Energy_ev	-5725.75254
PM7_Electronic_Energy_ev	-45045.00761
PM7_Dipole_Debye	4.85644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-1.77
PM7_COSMO_Area_square_ang	423.98
PM7_COSMO_Volue_cubic_ang	480.8
PM7_Electron_Affinity_ev	1.77
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	3.9828750353007627
OPENEYE_Name	2-(carboxymethyl)-5-[[(3,4-dihydroxy-9,10-dioxo-2-anthryl)amino]methyl]benzoic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NCc4ccc(c(c4)C(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1C(=O)O)CNc1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
InChI	1/C24H17NO8/c26-18(27)8-12-6-5-11(7-15(12)24(32)33)10-25-17-9-16-19(23(31)22(17)30)21(29)14-4-2-1-3-13(14)20(16)28/h1-7,9,25,30-31H,8,10H2,(H,26,27)(H,32,33)/f/h26,32H
InChI_3D	1S/C24H17NO8/c26-18(27)8-12-6-5-11(7-15(12)24(32)33)10-25-17-9-16-19(23(31)22(17)30)21(29)14-4-2-1-3-13(14)20(16)28/h1-7,9,25,30-31H,8,10H2,(H,26,27)(H,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,8,23,7,24,14,15,9,10,13,11,16,22,12,19,20,18,17,21,25,29,33,26,27,31,30,28,32/E:(26,27)(32,33)/F:1,2,3,4,5,6,8,23,7,24,14,15,9,10,13,11,16,22,12,19,20,18,17,21,25,33,29,26,27,31,30,32,28/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d4s9;d7;s11;s8;s5d8;s6d13;s7;d12;d16s17;s9s11;s10s12;s13;;s15s22;s14;s16s24;d19;d20;d21;d22;s17;s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s24;s25;s30;s31;s32;s33;/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;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;4.3415,1.5149,0;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;4.3398,2.5149,0;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;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;3.9063,2.7641,0;6.0821,2.0078,0;11.7136,.2375,0;11.7237,3.749,0;
Duplicates	CHEMBL5195754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195754.sdf