CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189716_s0 (2531827)

Formula C₃₀H₃₁N₃O₃

MW 481.59

InChIKey JBEXHBLXDMFLSW-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

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 1

XLogP3 0

XLogP 5.54

logP 6.6887

PSA 75.44

MR 143.141

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.09602

PM7_Total_Energy_ev -5546.48695

PM7_Electronic_Energy_ev -55394.00781

PM7_Dipole_Debye 6.91118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 479.64

PM7_COSMO_Volue_cubic_ang 609.32

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.5124711526670755

OPENEYE_Name ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(2,6-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide

SMILES c1cc(c(c(c1)C)NC(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4)C

Canonical_SMILES O=C(N([C@@H](C(=O)Nc1c(C)cccc1C)c1cccnc1)c1ccc(cc1)C(C)(C)C)c1ccco1

InChI 1/C30H31N3O3/c1-20-9-6-10-21(2)26(20)32-28(34)27(22-11-7-17-31-19-22)33(29(35)25-12-8-18-36-25)24-15-13-23(14-16-24)30(3,4)5/h6-19,27H,1-5H3,(H,32,34)/f/h32H

InChI_3D 1S/C30H31N3O3/c1-20-9-6-10-21(2)26(20)32-28(34)27(22-11-7-17-31-19-22)33(29(35)25-12-8-18-36-25)24-15-13-23(14-16-24)30(3,4)5/h6-19,27H,1-5H3,(H,32,34)/t27-/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,4,5,6,11,7,8,9,10,12,14,13,17,18,16,15,19,21,20,29,23,22,30,31,32,33,35,34,36/E:(1,2)(3,4,5)(9,10)(13,14)(15,16)(20,21)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;;;d7;s8;s3;s2;;d3;s7d8;s6d13;s4;d5;s9d10;d17s18;d11;s21;;s17;s18;;;;s16s23;s15s26s27s28;d12s13;s20s23;s19s22s29;d22;d23;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;/rC:-.0137,-3.7564,0;-.8675,.4975,0;3.2247,3.8037,0;-.0152,-2.7564,0;.8502,-4.2602,0;;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;.8561,-2.2551,0;1.7214,-3.7589,0;4.633,.4831,0;1.7288,-2.7538,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;.8546,-1.2551,0;2.5852,-4.2627,0;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;-.4471,-4.0058,0;-1.3001,.2469,0;3.1731,4.3011,0;-.4482,-2.5064,0;.8487,-4.7602,0;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;.3546,-1.2558,0;1.3546,-1.2543,0;.8539,-.7551,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;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 CHEMBL5189716_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.sdf

Formula	C₃₀H₃₁N₃O₃
MW	481.59
InChIKey	JBEXHBLXDMFLSW-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
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	1
XLogP3	0
XLogP	5.54
logP	6.6887
PSA	75.44
MR	143.141
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.09602
PM7_Total_Energy_ev	-5546.48695
PM7_Electronic_Energy_ev	-55394.00781
PM7_Dipole_Debye	6.91118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	479.64
PM7_COSMO_Volue_cubic_ang	609.32
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.5124711526670755
OPENEYE_Name	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(2,6-dimethylanilino)-2-oxo-1-(3-pyridyl)ethyl]furan-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)c4ccco4)C
Canonical_SMILES	O=C(N([C@@H](C(=O)Nc1c(C)cccc1C)c1cccnc1)c1ccc(cc1)C(C)(C)C)c1ccco1
InChI	1/C30H31N3O3/c1-20-9-6-10-21(2)26(20)32-28(34)27(22-11-7-17-31-19-22)33(29(35)25-12-8-18-36-25)24-15-13-23(14-16-24)30(3,4)5/h6-19,27H,1-5H3,(H,32,34)/f/h32H
InChI_3D	1S/C30H31N3O3/c1-20-9-6-10-21(2)26(20)32-28(34)27(22-11-7-17-31-19-22)33(29(35)25-12-8-18-36-25)24-15-13-23(14-16-24)30(3,4)5/h6-19,27H,1-5H3,(H,32,34)/t27-/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,4,5,6,11,7,8,9,10,12,14,13,17,18,16,15,19,21,20,29,23,22,30,31,32,33,35,34,36/E:(1,2)(3,4,5)(9,10)(13,14)(15,16)(20,21)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;;;d7;s8;s3;s2;;d3;s7d8;s6d13;s4;d5;s9d10;d17s18;d11;s21;;s17;s18;;;;s16s23;s15s26s27s28;d12s13;s20s23;s19s22s29;d22;d23;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;/rC:-.0137,-3.7564,0;-.8675,.4975,0;3.2247,3.8037,0;-.0152,-2.7564,0;.8502,-4.2602,0;;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;.8561,-2.2551,0;1.7214,-3.7589,0;4.633,.4831,0;1.7288,-2.7538,0;2.8855,2.2177,0;2.3843,1.3524,0;3.2471,-.881,0;.8546,-1.2551,0;2.5852,-4.2627,0;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;-.4471,-4.0058,0;-1.3001,.2469,0;3.1731,4.3011,0;-.4482,-2.5064,0;.8487,-4.7602,0;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;.3546,-1.2558,0;1.3546,-1.2543,0;.8539,-.7551,0;2.8371,-3.8308,0;2.3333,-4.6946,0;3.0171,-4.5146,0;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	CHEMBL5189716_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189716_s0.sdf