CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183656_s0 (98446)

Formula C₂₆H₂₅ClN₂O₅

MW 480.95

InChIKey AJMZAIPORREFDJ-HUHUVBGUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.5056

PSA 115.73

MR 132.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.12023

PM7_Total_Energy_ev -5647.95745

PM7_Electronic_Energy_ev -48403.04267

PM7_Dipole_Debye 8.48272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 482.97

PM7_COSMO_Volue_cubic_ang 563.1

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.9733600012108004

OPENEYE_Name (4~{R})-4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-hydroxy-butanoic acid

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

Canonical_SMILES OC(=O)CC[C@H](c1cc(Cl)ccc1NC(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)O

InChI 1/C26H25ClN2O5/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/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/f/h28-29,31H

InChI_3D 1S/C26H25ClN2O5/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/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/t23-/m1/s1

AuxInfo 1/1/N:22,23,2,1,5,3,8,6,4,7,25,24,9,10,13,14,18,16,11,12,15,17,26,21,19,20,34,27,28,33,31,32,29,30/E:(31,32)/F:22,23,2,1,5,3,8,6,4,7,25,24,9,10,13,14,18,16,11,12,15,17,26,21,19,20,34,27,28,33,32,31,29,30/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9d12;s10;s6d9;s7d15;s8d10;s11;s12;;s13;s14;s21;s24;s15s25;s16s19;s17s20;d19;d20;d21;s21;s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;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;3.4759,3.0001,0;9.5457,3.4824,0;.8675,1.5027,0;5.2111,2.9951,0;0,2.0104,0;4.3479,3.5002,0;8.6737,2.9823,0;3.467,1.995,0;7.8106,3.4874,0;9.5546,4.4875,0;1.735,2.0001,0;6.0786,3.4925,0;8.6561,-1.0176,0;0,3.0104,0;4.3523,4.5002,0;8.6605,-.0176,0;8.6649,.9824,0;8.6693,1.9824,0;2.5995,1.4976,0;6.9431,2.99,0;1.7379,3.0001,0;6.0815,4.4925,0;7.7879,-1.5138,0;9.5199,-1.5214,0;9.6693,1.978,0;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;3.0444,3.2527,0;9.9772,3.2298,0;-.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;8.1605,-.0154,0;9.1605,-.0198,0;8.1649,.9846,0;9.1649,.9802,0;8.1693,1.9846,0;2.5981,.9976,0;6.9416,2.49,0;9.5177,-2.0214,0;9.9174,1.5439,0;

Duplicates ChEBI183656_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.sdf

Formula	C₂₆H₂₅ClN₂O₅
MW	480.95
InChIKey	AJMZAIPORREFDJ-HUHUVBGUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.5056
PSA	115.73
MR	132.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.12023
PM7_Total_Energy_ev	-5647.95745
PM7_Electronic_Energy_ev	-48403.04267
PM7_Dipole_Debye	8.48272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	482.97
PM7_COSMO_Volue_cubic_ang	563.1
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.9733600012108004
OPENEYE_Name	(4~{R})-4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-hydroxy-butanoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)Nc3ccc(cc3C(CCC(=O)O)O)Cl)C
Canonical_SMILES	OC(=O)CC[C@H](c1cc(Cl)ccc1NC(=O)c1ccc(cc1C)NC(=O)c1ccccc1C)O
InChI	1/C26H25ClN2O5/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/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/f/h28-29,31H
InChI_3D	1S/C26H25ClN2O5/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/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)/t23-/m1/s1
AuxInfo	1/1/N:22,23,2,1,5,3,8,6,4,7,25,24,9,10,13,14,18,16,11,12,15,17,26,21,19,20,34,27,28,33,31,32,29,30/E:(31,32)/F:22,23,2,1,5,3,8,6,4,7,25,24,9,10,13,14,18,16,11,12,15,17,26,21,19,20,34,27,28,33,32,31,29,30/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9d12;s10;s6d9;s7d15;s8d10;s11;s12;;s13;s14;s21;s24;s15s25;s16s19;s17s20;d19;d20;d21;s21;s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;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;3.4759,3.0001,0;9.5457,3.4824,0;.8675,1.5027,0;5.2111,2.9951,0;0,2.0104,0;4.3479,3.5002,0;8.6737,2.9823,0;3.467,1.995,0;7.8106,3.4874,0;9.5546,4.4875,0;1.735,2.0001,0;6.0786,3.4925,0;8.6561,-1.0176,0;0,3.0104,0;4.3523,4.5002,0;8.6605,-.0176,0;8.6649,.9824,0;8.6693,1.9824,0;2.5995,1.4976,0;6.9431,2.99,0;1.7379,3.0001,0;6.0815,4.4925,0;7.7879,-1.5138,0;9.5199,-1.5214,0;9.6693,1.978,0;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;3.0444,3.2527,0;9.9772,3.2298,0;-.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;8.1605,-.0154,0;9.1605,-.0198,0;8.1649,.9846,0;9.1649,.9802,0;8.1693,1.9846,0;2.5981,.9976,0;6.9416,2.49,0;9.5177,-2.0214,0;9.9174,1.5439,0;
Duplicates	ChEBI183656_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183656_s0.sdf