CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195867_s0 (2538609)

Formula C₃₂H₃₅N₃O₃

MW 509.65

InChIKey GODDDBMSKPRAAE-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

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 2

XLogP3 0

XLogP 6.74

logP 7.4516

PSA 75.44

MR 151.584

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.96697

PM7_Total_Energy_ev -5846.25054

PM7_Electronic_Energy_ev -61167.12132

PM7_Dipole_Debye 5.34052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 509.26

PM7_COSMO_Volue_cubic_ang 653.73

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.5885869473557404

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

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

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

InChI 1/C32H35N3O3/c1-31(2,3)22-32(4,5)34-29(36)28(25-13-9-19-33-21-25)35(30(37)27-14-10-20-38-27)26-17-15-24(16-18-26)23-11-7-6-8-12-23/h6-21,28H,22H2,1-5H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H35N3O3/c1-31(2,3)22-32(4,5)34-29(36)28(25-13-9-19-33-21-25)35(30(37)27-14-10-20-38-27)26-17-15-24(16-18-26)23-11-7-6-8-12-23/h6-21,28H,22H2,1-5H3,(H,34,36)/t28-/m1/s1

AuxInfo 1/1/N:24,25,26,27,28,1,2,3,4,5,6,7,10,13,8,9,11,12,14,16,15,29,17,18,19,20,21,30,23,22,31,32,33,34,35,37,36,38/E:(1,2,3)(4,5)(7,8)(11,12)(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;d8;s9;s5;s4;;d5;d6s7;s8d9s17;s10d15;s11d12;d13;s21;;;;;;;;s19s23;s24s25s26s29;s27s28s29;d14s15;s23s32;s20s22s30;d22;d23;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s34;/rC:4.6084,-6.7376,0;5.1122,-5.8738,0;3.6084,-6.7391,0;-.8675,.4975,0;-1.4769,-2.8162,0;4.6109,-5.0025,0;3.1071,-5.8678,0;3.6108,-3.2645,0;2.107,-4.1298,0;;3.1095,-2.3933,0;1.6057,-3.2586,0;-1.2658,-1.8372,0;-.8675,1.5027,0;.8675,1.5027,0;-.611,-3.3163,0;3.6058,-4.9951,0;3.107,-4.1284,0;.8675,.4975,0;2.1043,-2.3859,0;-.2697,-1.7329,0;.2315,-.8676,0;2.5981,-.505,0;3.4707,3.9937,0;2.4692,2.9952,0;4.4692,2.9923,0;2.4663,.9952,0;4.4663,.9923,0;3.4677,1.9937,0;1.7328,-.0038,0;3.4692,2.9937,0;3.4663,.9937,0;0,2.0104,0;3.4648,-.0063,0;1.2315,-.8691,0;-.2672,-.0009,0;2.5966,-1.505,0;.1366,-2.6516,0;4.8578,-7.171,0;5.6122,-5.8752,0;3.3584,-7.1721,0;-1.3001,.2469,0;-1.9339,-3.0188,0;4.8628,-4.5706,0;2.6071,-5.8686,0;4.1108,-3.266,0;1.857,-4.5628,0;0,-.5,0;3.3614,-1.9613,0;1.1057,-3.2593,0;-1.5998,-1.465,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5604,-3.8138,0;2.9707,3.9945,0;3.9706,3.993,0;3.4714,4.4937,0;2.4699,3.4952,0;1.9692,2.9959,0;2.4685,2.4952,0;4.4685,2.4923,0;4.4699,3.4923,0;4.9692,2.9916,0;2.467,1.4952,0;2.4656,.4952,0;1.9663,.9959,0;4.4656,.4923,0;4.467,1.4923,0;4.9663,.9916,0;2.9677,1.9945,0;3.9677,1.993,0;1.9834,.4289,0;3.8975,-.2569,0;

Duplicates CHEMBL5195867_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.sdf

Formula	C₃₂H₃₅N₃O₃
MW	509.65
InChIKey	GODDDBMSKPRAAE-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
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	2
XLogP3	0
XLogP	6.74
logP	7.4516
PSA	75.44
MR	151.584
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.96697
PM7_Total_Energy_ev	-5846.25054
PM7_Electronic_Energy_ev	-61167.12132
PM7_Dipole_Debye	5.34052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	509.26
PM7_COSMO_Volue_cubic_ang	653.73
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.5885869473557404
OPENEYE_Name	~{N}-[(1~{R})-2-oxo-1-(3-pyridyl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-~{N}-(4-phenylphenyl)furan-2-carboxamide
SMILES	c1ccc(cc1)c2ccc(cc2)N(C(=O)c3ccco3)C(c4cccnc4)C(=O)NC(C)(C)CC(C)(C)C
Canonical_SMILES	O=C(N([C@@H](C(=O)NC(CC(C)(C)C)(C)C)c1cccnc1)c1ccc(cc1)c1ccccc1)c1ccco1
InChI	1/C32H35N3O3/c1-31(2,3)22-32(4,5)34-29(36)28(25-13-9-19-33-21-25)35(30(37)27-14-10-20-38-27)26-17-15-24(16-18-26)23-11-7-6-8-12-23/h6-21,28H,22H2,1-5H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H35N3O3/c1-31(2,3)22-32(4,5)34-29(36)28(25-13-9-19-33-21-25)35(30(37)27-14-10-20-38-27)26-17-15-24(16-18-26)23-11-7-6-8-12-23/h6-21,28H,22H2,1-5H3,(H,34,36)/t28-/m1/s1
AuxInfo	1/1/N:24,25,26,27,28,1,2,3,4,5,6,7,10,13,8,9,11,12,14,16,15,29,17,18,19,20,21,30,23,22,31,32,33,34,35,37,36,38/E:(1,2,3)(4,5)(7,8)(11,12)(15,16)(17,18)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;d8;s9;s5;s4;;d5;d6s7;s8d9s17;s10d15;s11d12;d13;s21;;;;;;;;s19s23;s24s25s26s29;s27s28s29;d14s15;s23s32;s20s22s30;d22;d23;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s34;/rC:4.6084,-6.7376,0;5.1122,-5.8738,0;3.6084,-6.7391,0;-.8675,.4975,0;-1.4769,-2.8162,0;4.6109,-5.0025,0;3.1071,-5.8678,0;3.6108,-3.2645,0;2.107,-4.1298,0;;3.1095,-2.3933,0;1.6057,-3.2586,0;-1.2658,-1.8372,0;-.8675,1.5027,0;.8675,1.5027,0;-.611,-3.3163,0;3.6058,-4.9951,0;3.107,-4.1284,0;.8675,.4975,0;2.1043,-2.3859,0;-.2697,-1.7329,0;.2315,-.8676,0;2.5981,-.505,0;3.4707,3.9937,0;2.4692,2.9952,0;4.4692,2.9923,0;2.4663,.9952,0;4.4663,.9923,0;3.4677,1.9937,0;1.7328,-.0038,0;3.4692,2.9937,0;3.4663,.9937,0;0,2.0104,0;3.4648,-.0063,0;1.2315,-.8691,0;-.2672,-.0009,0;2.5966,-1.505,0;.1366,-2.6516,0;4.8578,-7.171,0;5.6122,-5.8752,0;3.3584,-7.1721,0;-1.3001,.2469,0;-1.9339,-3.0188,0;4.8628,-4.5706,0;2.6071,-5.8686,0;4.1108,-3.266,0;1.857,-4.5628,0;0,-.5,0;3.3614,-1.9613,0;1.1057,-3.2593,0;-1.5998,-1.465,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5604,-3.8138,0;2.9707,3.9945,0;3.9706,3.993,0;3.4714,4.4937,0;2.4699,3.4952,0;1.9692,2.9959,0;2.4685,2.4952,0;4.4685,2.4923,0;4.4699,3.4923,0;4.9692,2.9916,0;2.467,1.4952,0;2.4656,.4952,0;1.9663,.9959,0;4.4656,.4923,0;4.467,1.4923,0;4.9663,.9916,0;2.9677,1.9945,0;3.9677,1.993,0;1.9834,.4289,0;3.8975,-.2569,0;
Duplicates	CHEMBL5195867_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195867_s0.sdf