CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103502_s0 (3609)

Formula C₂₅H₂₅N₃O₅

MW 447.49

InChIKey MRJJMYJMXUSYKQ-REBTVKSXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.5473

PSA 127.76

MR 126.443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.63381

PM7_Total_Energy_ev -5444.36197

PM7_Electronic_Energy_ev -43922.09827

PM7_Dipole_Debye 7.61506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 477.46

PM7_COSMO_Volue_cubic_ang 532.59

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.5437823872335414

OPENEYE_Name (3~{R})-3-hydroxy-3-[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]propanoic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)C(CC(=O)O)O

Canonical_SMILES O=C(Nc1cccc(c1)[C@@H](CC(=O)O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)/f/h26-28,31H

InChI_3D 1S/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)/t22-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,5,9,8,6,7,10,11,23,12,24,15,13,14,16,17,18,25,19,20,21,26,27,28,33,29,30,32,31/E:(9,10)(11,12)(31,32)/F:22,1,2,3,4,5,9,8,6,7,10,11,23,12,24,15,13,14,16,17,18,25,19,20,21,26,27,28,33,29,32,30,31/E:(9,10)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;s13s19;s20;s14s24;s17s19;s16s21;s18s21;d19;d20;d21;s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;s33;/rC:;-.8675,.4975,0;-7.8137,8.5233,0;.8675,.4975,0;-8.6783,8.0208,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-6.9431,8.0207,0;-1.738,6.0155,0;-2.6055,4.513,0;-7.8106,6.5182,0;-3.4731,6.0156,0;-8.6812,7.0208,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;0,2.0104,0;-5.2052,7.0156,0;-11.2814,5.5245,0;-.866,3.5104,0;2.3856,2.3732,0;-4.3391,6.5156,0;-10.4147,6.0233,0;-9.5479,6.522,0;-6.0712,6.5156,0;-.866,4.5104,0;0,3.0104,0;-5.2052,8.0156,0;-12.1467,6.0258,0;-1.7321,3.0104,0;-11.2829,4.5245,0;-9.0492,5.6553,0;0,-.5,0;-1.3001,.2469,0;-7.8144,9.0233,0;1.3001,.2469,0;-9.1113,8.2708,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-6.5109,8.272,0;-1.3057,6.2668,0;-2.607,4.013,0;-7.8121,6.0182,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-10.664,6.4567,0;-10.1653,5.5899,0;-9.7973,6.9554,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-11.7162,4.2752,0;-9.2998,5.2226,0;

Duplicates CHEMBL103502_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.sdf

Formula	C₂₅H₂₅N₃O₅
MW	447.49
InChIKey	MRJJMYJMXUSYKQ-REBTVKSXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.5473
PSA	127.76
MR	126.443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.63381
PM7_Total_Energy_ev	-5444.36197
PM7_Electronic_Energy_ev	-43922.09827
PM7_Dipole_Debye	7.61506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	477.46
PM7_COSMO_Volue_cubic_ang	532.59
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.5437823872335414
OPENEYE_Name	(3~{R})-3-hydroxy-3-[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]propanoic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)C(CC(=O)O)O
Canonical_SMILES	O=C(Nc1cccc(c1)[C@@H](CC(=O)O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)/f/h26-28,31H
InChI_3D	1S/C25H25N3O5/c1-16-5-2-3-8-21(16)28-25(33)27-19-11-9-17(10-12-19)13-23(30)26-20-7-4-6-18(14-20)22(29)15-24(31)32/h2-12,14,22,29H,13,15H2,1H3,(H,26,30)(H,31,32)(H2,27,28,33)/t22-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,5,9,8,6,7,10,11,23,12,24,15,13,14,16,17,18,25,19,20,21,26,27,28,33,29,30,32,31/E:(9,10)(11,12)(31,32)/F:22,1,2,3,4,5,9,8,6,7,10,11,23,12,24,15,13,14,16,17,18,25,19,20,21,26,27,28,33,29,32,30,31/E:(9,10)(11,12)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;s13s19;s20;s14s24;s17s19;s16s21;s18s21;d19;d20;d21;s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s32;s33;/rC:;-.8675,.4975,0;-7.8137,8.5233,0;.8675,.4975,0;-8.6783,8.0208,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-6.9431,8.0207,0;-1.738,6.0155,0;-2.6055,4.513,0;-7.8106,6.5182,0;-3.4731,6.0156,0;-8.6812,7.0208,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;0,2.0104,0;-5.2052,7.0156,0;-11.2814,5.5245,0;-.866,3.5104,0;2.3856,2.3732,0;-4.3391,6.5156,0;-10.4147,6.0233,0;-9.5479,6.522,0;-6.0712,6.5156,0;-.866,4.5104,0;0,3.0104,0;-5.2052,8.0156,0;-12.1467,6.0258,0;-1.7321,3.0104,0;-11.2829,4.5245,0;-9.0492,5.6553,0;0,-.5,0;-1.3001,.2469,0;-7.8144,9.0233,0;1.3001,.2469,0;-9.1113,8.2708,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-6.5109,8.272,0;-1.3057,6.2668,0;-2.607,4.013,0;-7.8121,6.0182,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-10.664,6.4567,0;-10.1653,5.5899,0;-9.7973,6.9554,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-11.7162,4.2752,0;-9.2998,5.2226,0;
Duplicates	CHEMBL103502_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103502_s0.sdf