CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183655 (98445)

Formula C₂₆H₂₃ClN₂O₅

MW 478.93

InChIKey PRTSBHBGYFDAAS-HUHUVBGUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.6549

PSA 112.57

MR 131.393

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.58282

PM7_Total_Energy_ev -5620.88827

PM7_Electronic_Energy_ev -47479.86042

PM7_Dipole_Debye 4.07268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 482.76

PM7_COSMO_Volue_cubic_ang 548.99

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.215261432160804

OPENEYE_Name 4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)Nc3ccc(cc3C(=O)CCC(=O)O)Cl)C

Canonical_SMILES OC(=O)CCC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(cc1C)NC(=O)c1ccccc1C

InChI 1/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/f/h28-29,31H

InChI_3D 1S/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)

AuxInfo 1/1/N:23,24,2,1,5,3,8,6,4,7,25,26,10,9,14,15,18,16,11,12,13,17,19,22,20,21,34,27,28,29,32,33,30,31/E:(31,32)/F:23,24,2,1,5,3,8,6,4,7,25,26,10,9,14,15,18,16,11,12,13,17,19,22,20,21,34,27,28,29,33,32,30,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;s9;d5s11;s10d12;s6d10;s7d13;s8d9;s13;s11;s12;;s14;s15;s19;s22s25;s16s20;s17s21;d19;d20;d21;d22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;5.211,1.9951,0;-.8675,1.5027,0;4.339,1.495,0;7.8106,4.4875,0;8.6826,4.9875,0;9.5457,3.4824,0;3.4759,3.0001,0;.8675,1.5027,0;5.2111,2.9951,0;8.6737,2.9823,0;0,2.0104,0;4.3479,3.5002,0;3.467,1.995,0;7.8106,3.4874,0;9.5546,4.4875,0;8.6693,1.9824,0;1.735,2.0001,0;6.0786,3.4925,0;11.2608,.4709,0;0,3.0104,0;4.3523,4.5002,0;9.5331,1.4786,0;10.3969,.9747,0;2.5995,1.4976,0;6.9431,2.99,0;7.8011,1.4862,0;1.7379,3.0001,0;6.0815,4.4925,0;11.2564,-.5291,0;12.129,.9671,0;10.4221,4.9849,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6436,1.7444,0;-1.3012,1.7514,0;4.339,.995,0;7.378,4.7381,0;8.6826,5.4875,0;9.9772,3.2298,0;3.0444,3.2527,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.8524,4.5024,0;4.8523,4.498,0;4.3545,5.0002,0;9.785,1.9105,0;9.2812,1.0466,0;10.145,.5428,0;10.6488,1.4067,0;2.5981,.9976,0;6.9416,2.49,0;12.5609,.7152,0;

Duplicates ChEBI183655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.sdf

Formula	C₂₆H₂₃ClN₂O₅
MW	478.93
InChIKey	PRTSBHBGYFDAAS-HUHUVBGUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.6549
PSA	112.57
MR	131.393
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.58282
PM7_Total_Energy_ev	-5620.88827
PM7_Electronic_Energy_ev	-47479.86042
PM7_Dipole_Debye	4.07268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	482.76
PM7_COSMO_Volue_cubic_ang	548.99
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.215261432160804
OPENEYE_Name	4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)Nc3ccc(cc3C(=O)CCC(=O)O)Cl)C
Canonical_SMILES	OC(=O)CCC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
InChI	1/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/f/h28-29,31H
InChI_3D	1S/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
AuxInfo	1/1/N:23,24,2,1,5,3,8,6,4,7,25,26,10,9,14,15,18,16,11,12,13,17,19,22,20,21,34,27,28,29,32,33,30,31/E:(31,32)/F:23,24,2,1,5,3,8,6,4,7,25,26,10,9,14,15,18,16,11,12,13,17,19,22,20,21,34,27,28,29,33,32,30,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;s9;d5s11;s10d12;s6d10;s7d13;s8d9;s13;s11;s12;;s14;s15;s19;s22s25;s16s20;s17s21;d19;d20;d21;d22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;5.211,1.9951,0;-.8675,1.5027,0;4.339,1.495,0;7.8106,4.4875,0;8.6826,4.9875,0;9.5457,3.4824,0;3.4759,3.0001,0;.8675,1.5027,0;5.2111,2.9951,0;8.6737,2.9823,0;0,2.0104,0;4.3479,3.5002,0;3.467,1.995,0;7.8106,3.4874,0;9.5546,4.4875,0;8.6693,1.9824,0;1.735,2.0001,0;6.0786,3.4925,0;11.2608,.4709,0;0,3.0104,0;4.3523,4.5002,0;9.5331,1.4786,0;10.3969,.9747,0;2.5995,1.4976,0;6.9431,2.99,0;7.8011,1.4862,0;1.7379,3.0001,0;6.0815,4.4925,0;11.2564,-.5291,0;12.129,.9671,0;10.4221,4.9849,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6436,1.7444,0;-1.3012,1.7514,0;4.339,.995,0;7.378,4.7381,0;8.6826,5.4875,0;9.9772,3.2298,0;3.0444,3.2527,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.8524,4.5024,0;4.8523,4.498,0;4.3545,5.0002,0;9.785,1.9105,0;9.2812,1.0466,0;10.145,.5428,0;10.6488,1.4067,0;2.5981,.9976,0;6.9416,2.49,0;12.5609,.7152,0;
Duplicates	ChEBI183655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183655.sdf