CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100782 (823)

Formula C₂₅H₂₃ClN₂O₅

MW 466.92

InChIKey MCUJFEQTPSDPLM-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.8786

PSA 104.73

MR 124.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.98158

PM7_Total_Energy_ev -5497.33203

PM7_Electronic_Energy_ev -46243.77645

PM7_Dipole_Debye 5.0535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 458.08

PM7_COSMO_Volue_cubic_ang 551.66

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 2.926746528982992

OPENEYE_Name (2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-(2-phenylethylcarbamoyloxy)phenyl]propanoic acid

SMILES c1ccc(cc1)CCNC(=O)Oc2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl

Canonical_SMILES O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl)NCCc1ccccc1

InChI 1/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/f/h27-28,30H

InChI_3D 1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,22,24,23,15,16,17,14,18,25,19,20,21,33,27,26,28,29,31,30,32/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:1,3,4,2,5,7,8,6,13,9,10,11,12,22,24,23,15,16,17,14,18,25,19,20,21,33,27,26,28,31,29,30,32/E:(2,3)(6,7)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10;s11d12;d13s14;s14;;;s15;s16;s22;s20s23;s19s25;s21s24;d19;d20;d21;s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;/rC:;7.8003,12.5209,0;-.8675,.4975,0;.8675,.4975,0;8.6692,12.0259,0;6.9342,12.0208,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,7.0156,0;2.6085,8.5181,0;2.6055,6.513,0;1.738,8.0155,0;8.6722,11.0207,0;6.9372,11.0156,0;0,2.0104,0;3.4731,8.0156,0;1.7321,7.0104,0;7.8062,10.5105,0;6.0712,10.5156,0;5.7052,8.1496,0;.866,5.5104,0;0,3.0104,0;4.3391,8.5156,0;0,4.0104,0;5.2052,9.0156,0;6.0712,9.5156,0;0,5.0104,0;5.2052,11.0156,0;5.2052,7.2835,0;1.7321,5.0104,0;6.7052,8.1496,0;.866,6.5104,0;7.8092,9.5105,0;0,-.5,0;7.7988,13.0209,0;-1.3001,.2469,0;1.3001,.2469,0;9.1011,12.2778,0;6.5009,12.2701,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,6.7662,0;2.6092,9.0181,0;2.607,6.013,0;1.3057,8.2668,0;9.1067,10.7733,0;-.5,3.0104,0;.5,3.0104,0;4.0891,8.9486,0;4.5891,8.0826,0;-.5,4.0104,0;.5,4.0104,0;4.9552,9.4486,0;6.5042,9.2656,0;-.433,5.2604,0;6.9552,7.7166,0;

Duplicates CHEMBL100782

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.sdf

Formula	C₂₅H₂₃ClN₂O₅
MW	466.92
InChIKey	MCUJFEQTPSDPLM-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.8786
PSA	104.73
MR	124.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.98158
PM7_Total_Energy_ev	-5497.33203
PM7_Electronic_Energy_ev	-46243.77645
PM7_Dipole_Debye	5.0535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	458.08
PM7_COSMO_Volue_cubic_ang	551.66
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	2.926746528982992
OPENEYE_Name	(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-(2-phenylethylcarbamoyloxy)phenyl]propanoic acid
SMILES	c1ccc(cc1)CCNC(=O)Oc2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl
Canonical_SMILES	O=C(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl)NCCc1ccccc1
InChI	1/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/f/h27-28,30H
InChI_3D	1S/C25H23ClN2O5/c26-21-9-5-4-8-20(21)23(29)28-22(24(30)31)16-18-10-12-19(13-11-18)33-25(32)27-15-14-17-6-2-1-3-7-17/h1-13,22H,14-16H2,(H,27,32)(H,28,29)(H,30,31)/t22-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,22,24,23,15,16,17,14,18,25,19,20,21,33,27,26,28,29,31,30,32/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:1,3,4,2,5,7,8,6,13,9,10,11,12,22,24,23,15,16,17,14,18,25,19,20,21,33,27,26,28,31,29,30,32/E:(2,3)(6,7)(10,11)(12,13)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;d6;d7s8;s9d10;s11d12;d13s14;s14;;;s15;s16;s22;s20s23;s19s25;s21s24;d19;d20;d21;s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s26;s27;s31;/rC:;7.8003,12.5209,0;-.8675,.4975,0;.8675,.4975,0;8.6692,12.0259,0;6.9342,12.0208,0;-.8675,1.5027,0;.8675,1.5027,0;3.476,7.0156,0;2.6085,8.5181,0;2.6055,6.513,0;1.738,8.0155,0;8.6722,11.0207,0;6.9372,11.0156,0;0,2.0104,0;3.4731,8.0156,0;1.7321,7.0104,0;7.8062,10.5105,0;6.0712,10.5156,0;5.7052,8.1496,0;.866,5.5104,0;0,3.0104,0;4.3391,8.5156,0;0,4.0104,0;5.2052,9.0156,0;6.0712,9.5156,0;0,5.0104,0;5.2052,11.0156,0;5.2052,7.2835,0;1.7321,5.0104,0;6.7052,8.1496,0;.866,6.5104,0;7.8092,9.5105,0;0,-.5,0;7.7988,13.0209,0;-1.3001,.2469,0;1.3001,.2469,0;9.1011,12.2778,0;6.5009,12.2701,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9094,6.7662,0;2.6092,9.0181,0;2.607,6.013,0;1.3057,8.2668,0;9.1067,10.7733,0;-.5,3.0104,0;.5,3.0104,0;4.0891,8.9486,0;4.5891,8.0826,0;-.5,4.0104,0;.5,4.0104,0;4.9552,9.4486,0;6.5042,9.2656,0;-.433,5.2604,0;6.9552,7.7166,0;
Duplicates	CHEMBL100782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100782.sdf