CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186431_s0 (2528282)

Formula C₃₂H₂₇N₃O₃

MW 501.58

InChIKey RYGJIKURQDMMQZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

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 2

XLogP3 0

XLogP 5.83

logP 6.998

PSA 75.44

MR 147.451

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.25014

PM7_Total_Energy_ev -5737.23452

PM7_Electronic_Energy_ev -55856.83756

PM7_Dipole_Debye 5.37388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 504.44

PM7_COSMO_Volue_cubic_ang 612.67

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.6632552189562086

OPENEYE_Name ~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]-~{N}-(4-phenylphenyl)furan-2-carboxamide

SMILES c1ccc(cc1)c2ccc(cc2)N(C(=O)c3ccco3)C(c4cccnc4)C(=O)NC(c5ccccc5)C

Canonical_SMILES C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)c1ccccc1)c1cccnc1

InChI 1/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/t23-,30+/m0/s1

AuxInfo 1/1/N:30,2,1,5,6,3,4,7,8,13,14,9,10,15,18,11,12,16,17,19,21,20,32,24,22,23,25,26,27,31,29,28,33,34,35,37,36,38/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;;;s5;d6;d7;d11;s12;s8;s7;;d8;d9s10;s11d12s22;d13s14;s15d20;s16d17;d18;s27;;;s25s29;s24s30;d19s20;s29s32;s26s28s31;d28;d29;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s30;s30;s30;s31;s32;s34;/rC:9.1157,2.4959,0;-1.5057,-5.3627,0;8.2518,2.9997,0;9.1171,1.4959,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;5.1942,-3.5894,0;7.3805,2.4984,0;8.2459,.9946,0;5.6425,1.4983,0;6.5079,-.0055,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;4.7713,.997,0;5.6366,-.5068,0;4.2152,-3.3783,0;-.8675,1.5027,0;.8675,1.5027,0;5.6944,-2.7235,0;7.3731,1.4933,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0297,-1.9759,0;9.549,2.7453,0;-1.7563,-5.7954,0;8.2532,3.4997,0;9.5501,1.2459,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;5.3969,-4.0464,0;6.9486,2.7503,0;8.2466,.4946,0;5.644,1.9983,0;6.9409,-.2555,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8431,-3.7123,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1918,-2.6729,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;

Duplicates CHEMBL5186431_s0;CHEMBL5191806;CHEMBL5206501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.sdf

Formula	C₃₂H₂₇N₃O₃
MW	501.58
InChIKey	RYGJIKURQDMMQZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
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	2
XLogP3	0
XLogP	5.83
logP	6.998
PSA	75.44
MR	147.451
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.25014
PM7_Total_Energy_ev	-5737.23452
PM7_Electronic_Energy_ev	-55856.83756
PM7_Dipole_Debye	5.37388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	504.44
PM7_COSMO_Volue_cubic_ang	612.67
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.6632552189562086
OPENEYE_Name	~{N}-[(1~{R})-2-oxo-2-[[(1~{S})-1-phenylethyl]amino]-1-(3-pyridyl)ethyl]-~{N}-(4-phenylphenyl)furan-2-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)N(C(=O)c3ccco3)C(c4cccnc4)C(=O)NC(c5ccccc5)C
Canonical_SMILES	C[C@@H](c1ccccc1)NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)c1ccccc1)c1cccnc1
InChI	1/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/t23-,30+/m0/s1
AuxInfo	1/1/N:30,2,1,5,6,3,4,7,8,13,14,9,10,15,18,11,12,16,17,19,21,20,32,24,22,23,25,26,27,31,29,28,33,34,35,37,36,38/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;;;s5;d6;d7;d11;s12;s8;s7;;d8;d9s10;s11d12s22;d13s14;s15d20;s16d17;d18;s27;;;s25s29;s24s30;d19s20;s29s32;s26s28s31;d28;d29;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s30;s30;s30;s31;s32;s34;/rC:9.1157,2.4959,0;-1.5057,-5.3627,0;8.2518,2.9997,0;9.1171,1.4959,0;-2.0069,-4.4974,0;-.5056,-5.3671,0;-.8675,.4975,0;5.1942,-3.5894,0;7.3805,2.4984,0;8.2459,.9946,0;5.6425,1.4983,0;6.5079,-.0055,0;-1.5031,-3.6276,0;-.0018,-4.4973,0;;4.7713,.997,0;5.6366,-.5068,0;4.2152,-3.3783,0;-.8675,1.5027,0;.8675,1.5027,0;5.6944,-2.7235,0;7.3731,1.4933,0;6.5064,.9945,0;-.4979,-3.6231,0;.8675,.4975,0;4.7639,-.0082,0;4.1109,-2.3822,0;3.2456,-1.881,0;1.8805,-1.245,0;-.486,-1.6076,0;2.3818,-.3797,0;.3793,-2.1088,0;0,2.0104,0;.8805,-1.2435,0;3.2471,-.881,0;2.3789,-2.3797,0;2.3793,-2.1117,0;5.0297,-1.9759,0;9.549,2.7453,0;-1.7563,-5.7954,0;8.2532,3.4997,0;9.5501,1.2459,0;-2.5069,-4.4974,0;-.2569,-5.8008,0;-1.3001,.2469,0;5.3969,-4.0464,0;6.9486,2.7503,0;8.2466,.4946,0;5.644,1.9983,0;6.9409,-.2555,0;-1.7537,-3.195,0;.4982,-4.4995,0;0,-.5,0;4.3394,1.2489,0;5.6373,-1.0068,0;3.8431,-3.7123,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.1918,-2.6729,0;-.7367,-2.0402,0;-.2354,-1.1749,0;-.9187,-1.357,0;2.6324,.053,0;.8119,-2.3595,0;.6311,-.8102,0;
Duplicates	CHEMBL5186431_s0;CHEMBL5191806;CHEMBL5206501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186431_s0.sdf