CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103301 (3406)

Formula C₂₅H₂₅N₃O₄

MW 431.49

InChIKey UANHNVXLCSJABR-KHYXBLAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.0564

PSA 107.53

MR 125.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.20464

PM7_Total_Energy_ev -5149.18691

PM7_Electronic_Energy_ev -41774.73512

PM7_Dipole_Debye 6.62665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 468.38

PM7_COSMO_Volue_cubic_ang 521.54

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.5489742070510553

OPENEYE_Name 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)CCC(=O)O

Canonical_SMILES O=C(Nc1cccc(c1)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/f/h26-28,30H

InChI_3D 1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)

AuxInfo 1/1/N:22,1,2,3,4,5,9,8,6,7,24,10,11,25,12,23,15,14,13,16,17,18,19,20,21,26,27,28,29,30,32,31/E:(9,10)(12,13)(30,31)/F:22,1,2,3,4,5,9,8,6,7,24,10,11,25,12,23,15,14,13,16,17,18,19,20,21,26,27,28,29,32,30,31/E:(9,10)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;s13s19;s14;s20s24;s17s19;s16s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;/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;-9.5479,6.522,0;-10.4147,6.0233,0;-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;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;-9.2985,6.0887,0;-9.7973,6.9554,0;-10.664,6.4567,0;-10.1653,5.5899,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-11.7162,4.2752,0;

Duplicates CHEMBL103301

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.sdf

Formula	C₂₅H₂₅N₃O₄
MW	431.49
InChIKey	UANHNVXLCSJABR-KHYXBLAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.0564
PSA	107.53
MR	125.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.20464
PM7_Total_Energy_ev	-5149.18691
PM7_Electronic_Energy_ev	-41774.73512
PM7_Dipole_Debye	6.62665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	468.38
PM7_COSMO_Volue_cubic_ang	521.54
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.5489742070510553
OPENEYE_Name	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)CCC(=O)O
Canonical_SMILES	O=C(Nc1cccc(c1)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/f/h26-28,30H
InChI_3D	1S/C25H25N3O4/c1-17-5-2-3-8-22(17)28-25(32)27-20-12-9-19(10-13-20)16-23(29)26-21-7-4-6-18(15-21)11-14-24(30)31/h2-10,12-13,15H,11,14,16H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)
AuxInfo	1/1/N:22,1,2,3,4,5,9,8,6,7,24,10,11,25,12,23,15,14,13,16,17,18,19,20,21,26,27,28,29,30,32,31/E:(9,10)(12,13)(30,31)/F:22,1,2,3,4,5,9,8,6,7,24,10,11,25,12,23,15,14,13,16,17,18,19,20,21,26,27,28,29,32,30,31/E:(9,10)(12,13)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;s13s19;s14;s20s24;s17s19;s16s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;/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;-9.5479,6.522,0;-10.4147,6.0233,0;-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;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;-9.2985,6.0887,0;-9.7973,6.9554,0;-10.664,6.4567,0;-10.1653,5.5899,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-11.7162,4.2752,0;
Duplicates	CHEMBL103301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103301.sdf