CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188059_s0 (2529996)

Formula C₂₅H₂₉N₃O₃

MW 419.52

InChIKey BFMIBWJNRQASNC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.2757

PSA 75.44

MR 121.605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.79908

PM7_Total_Energy_ev -4905.75007

PM7_Electronic_Energy_ev -45582.80691

PM7_Dipole_Debye 6.32095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 439.2

PM7_COSMO_Volue_cubic_ang 537.73

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.5057195729537365

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(isopropylamino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide

SMILES c1cc(cnc1)C(C(=O)NC(C)C)N(c2ccc(cc2)C(C)(C)C)C(=O)c3ccco3

Canonical_SMILES CC(NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)C(C)(C)C)c1cccnc1)C

InChI 1/C25H29N3O3/c1-17(2)27-23(29)22(18-8-6-14-26-16-18)28(24(30)21-9-7-15-31-21)20-12-10-19(11-13-20)25(3,4)5/h6-17,22H,1-5H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H29N3O3/c1-17(2)27-23(29)22(18-8-6-14-26-16-18)28(24(30)21-9-7-15-31-21)20-12-10-19(11-13-20)25(3,4)5/h6-17,22H,1-5H3,(H,27,29)/t22-/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,8,4,5,6,7,9,11,10,24,13,12,14,15,23,17,16,25,26,27,28,30,29,31/E:(1,2)(3,4,5)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;;;;;s13s17;s18s19;s12s20s21s22;d9s10;s17s24;s14s16s23;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;/rC:-.8675,.4975,0;3.2247,3.8037,0;;6.1447,-.3866,0;6.1472,1.3484,0;5.1395,-.3852,0;5.142,1.3498,0;2.4804,3.1336,0;-.8675,1.5027,0;.8675,1.5027,0;4.0893,3.3015,0;6.6434,.4801,0;.8675,.4975,0;4.633,.4831,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;4.9762,-2.8835,0;3.6097,-3.2475,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;4.1109,-2.3822,0;7.6434,.4787,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;3.8847,2.3222,0;-1.3001,.2469,0;3.1731,4.3011,0;0,-.5,0;6.3947,-.8196,0;6.3984,1.7807,0;4.8901,-.8186,0;4.8939,1.7839,0;1.9915,3.2382,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.546,3.505,0;4.7256,-3.3161,0;5.2268,-2.4508,0;5.4089,-3.1341,0;3.177,-2.9969,0;4.0423,-3.4981,0;3.359,-3.6802,0;7.1449,1.4794,0;8.1449,1.478,0;7.6456,1.9787,0;8.142,-.522,0;7.142,-.5206,0;7.6412,-1.0213,0;8.6441,.9772,0;8.6427,-.0228,0;9.1434,.4765,0;2.1311,-.8123,0;4.3615,-1.9496,0;2.8122,-2.1303,0;

Duplicates CHEMBL5188059_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.sdf

Formula	C₂₅H₂₉N₃O₃
MW	419.52
InChIKey	BFMIBWJNRQASNC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.2757
PSA	75.44
MR	121.605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.79908
PM7_Total_Energy_ev	-4905.75007
PM7_Electronic_Energy_ev	-45582.80691
PM7_Dipole_Debye	6.32095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	439.2
PM7_COSMO_Volue_cubic_ang	537.73
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.5057195729537365
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(isopropylamino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1cc(cnc1)C(C(=O)NC(C)C)N(c2ccc(cc2)C(C)(C)C)C(=O)c3ccco3
Canonical_SMILES	CC(NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)C(C)(C)C)c1cccnc1)C
InChI	1/C25H29N3O3/c1-17(2)27-23(29)22(18-8-6-14-26-16-18)28(24(30)21-9-7-15-31-21)20-12-10-19(11-13-20)25(3,4)5/h6-17,22H,1-5H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H29N3O3/c1-17(2)27-23(29)22(18-8-6-14-26-16-18)28(24(30)21-9-7-15-31-21)20-12-10-19(11-13-20)25(3,4)5/h6-17,22H,1-5H3,(H,27,29)/t22-/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,8,4,5,6,7,9,11,10,24,13,12,14,15,23,17,16,25,26,27,28,30,29,31/E:(1,2)(3,4,5)(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;;;;;s13s17;s18s19;s12s20s21s22;d9s10;s17s24;s14s16s23;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;/rC:-.8675,.4975,0;3.2247,3.8037,0;;6.1447,-.3866,0;6.1472,1.3484,0;5.1395,-.3852,0;5.142,1.3498,0;2.4804,3.1336,0;-.8675,1.5027,0;.8675,1.5027,0;4.0893,3.3015,0;6.6434,.4801,0;.8675,.4975,0;4.633,.4831,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;4.9762,-2.8835,0;3.6097,-3.2475,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;4.1109,-2.3822,0;7.6434,.4787,0;0,2.0104,0;3.2456,-1.881,0;2.883,.4856,0;1.3843,1.3538,0;4.1138,-.3822,0;3.8847,2.3222,0;-1.3001,.2469,0;3.1731,4.3011,0;0,-.5,0;6.3947,-.8196,0;6.3984,1.7807,0;4.8901,-.8186,0;4.8939,1.7839,0;1.9915,3.2382,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.546,3.505,0;4.7256,-3.3161,0;5.2268,-2.4508,0;5.4089,-3.1341,0;3.177,-2.9969,0;4.0423,-3.4981,0;3.359,-3.6802,0;7.1449,1.4794,0;8.1449,1.478,0;7.6456,1.9787,0;8.142,-.522,0;7.142,-.5206,0;7.6412,-1.0213,0;8.6441,.9772,0;8.6427,-.0228,0;9.1434,.4765,0;2.1311,-.8123,0;4.3615,-1.9496,0;2.8122,-2.1303,0;
Duplicates	CHEMBL5188059_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188059_s0.sdf