CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193986_s0 (2536546)

Formula C₂₅H₂₇N₃O₃

MW 417.51

InChIKey OMEKWEAKEKVEHF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

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 3.87

logP 5.0297

PSA 75.44

MR 119.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.25772

PM7_Total_Energy_ev -4877.43593

PM7_Electronic_Energy_ev -44725.1997

PM7_Dipole_Debye 6.47785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 431.62

PM7_COSMO_Volue_cubic_ang 531

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.556959619952494

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

SMILES c1cc(cnc1)C(C(=O)NC2CC2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4

Canonical_SMILES O=C(N([C@H](c1cccnc1)C(=O)NC1CC1)c1ccc(cc1)C(C)(C)C)c1ccco1

InChI 1/C25H27N3O3/c1-25(2,3)18-8-12-20(13-9-18)28(24(30)21-7-5-15-31-21)22(17-6-4-14-26-16-17)23(29)27-19-10-11-19/h4-9,12-16,19,22H,10-11H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H27N3O3/c1-25(2,3)18-8-12-20(13-9-18)28(24(30)21-7-5-15-31-21)22(17-6-4-14-26-16-17)23(29)27-19-10-11-19/h4-9,12-16,19,22H,10-11H2,1-3H3,(H,27,29)/t22-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,8,4,5,18,19,6,7,9,11,10,13,12,20,14,15,24,17,16,25,26,27,28,30,29,31/E:(1,2,3)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;s18;s18s19;;;;s13s17;s12s21s22s23;d9s10;s17s20;s14s16s24;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;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;2.7195,-3.3219,0;1.7349,-3.1472,0;2.3789,-2.3797,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;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;2.7188,-3.8219,0;3.2121,-3.236,0;1.302,-2.897,0;1.5635,-3.6169,0;2.0578,-1.9964,0;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;3.6783,-2.1316,0;

Duplicates CHEMBL5193986_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.sdf

Formula	C₂₅H₂₇N₃O₃
MW	417.51
InChIKey	OMEKWEAKEKVEHF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
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	3.87
logP	5.0297
PSA	75.44
MR	119.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.25772
PM7_Total_Energy_ev	-4877.43593
PM7_Electronic_Energy_ev	-44725.1997
PM7_Dipole_Debye	6.47785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	431.62
PM7_COSMO_Volue_cubic_ang	531
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.556959619952494
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclopropylamino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1cc(cnc1)C(C(=O)NC2CC2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4
Canonical_SMILES	O=C(N([C@H](c1cccnc1)C(=O)NC1CC1)c1ccc(cc1)C(C)(C)C)c1ccco1
InChI	1/C25H27N3O3/c1-25(2,3)18-8-12-20(13-9-18)28(24(30)21-7-5-15-31-21)22(17-6-4-14-26-16-17)23(29)27-19-10-11-19/h4-9,12-16,19,22H,10-11H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H27N3O3/c1-25(2,3)18-8-12-20(13-9-18)28(24(30)21-7-5-15-31-21)22(17-6-4-14-26-16-17)23(29)27-19-10-11-19/h4-9,12-16,19,22H,10-11H2,1-3H3,(H,27,29)/t22-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,8,4,5,18,19,6,7,9,11,10,13,12,20,14,15,24,17,16,25,26,27,28,30,29,31/E:(1,2,3)(8,9)(10,11)(12,13)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s2;s1;;d2;s4d5;s3d10;s6d7;d8;s15;;;s18;s18s19;;;;s13s17;s12s21s22s23;d9s10;s17s20;s14s16s24;d16;d17;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;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;2.7195,-3.3219,0;1.7349,-3.1472,0;2.3789,-2.3797,0;7.6449,1.4787,0;7.642,-.5213,0;8.6434,.4772,0;2.3818,-.3797,0;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;2.7188,-3.8219,0;3.2121,-3.236,0;1.302,-2.897,0;1.5635,-3.6169,0;2.0578,-1.9964,0;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;3.6783,-2.1316,0;
Duplicates	CHEMBL5193986_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193986_s0.sdf