CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100809_s0 (852)

Formula C₂₉H₃₁N₅O₂

MW 481.6

InChIKey WEGGLUPUISANGW-UHFFFAOYNA-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 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.61278

PSA 80.54

MR 145.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.88717

PM7_Total_Energy_ev -5500.51466

PM7_Electronic_Energy_ev -55931.32351

PM7_Dipole_Debye 5.62987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 460.2

PM7_COSMO_Volue_cubic_ang 612.11

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.874880555234907

OPENEYE_Name ~{N}-benzhydryl-~{N}-[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]acetamide

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CN(C(=O)C)C(c3ccccc3)c4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CN(C(c1ccccc1)c1ccccc1)C(=O)C

InChI 1/C29H31N5O2/c1-22-26(14-9-15-31-22)27(20-30)32-16-18-33(19-17-32)28(36)21-34(23(2)35)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,27,29H,16-19,21H2,1-2H3

InChI_3D 1S/C29H31N5O2/c1-22-26(14-9-15-31-22)27(20-30)32-16-18-33(19-17-32)28(36)21-34(23(2)35)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,27,29H,16-19,21H2,1-2H3/t27-/m1/s1

AuxInfo 1/0/N:25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,1,27,18,20,15,16,17,28,19,29,30,31,33,32,34,36,35/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(24,25)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;s20;s19;s1s17;s15s16;t1;d14s18;s19s21s22;s23s24s28;s20s27s29;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;/rC:1.2315,-.8691,0;1.0738,-6.3881,0;6.2086,-7.772,0;1.9377,-6.8919,0;1.0724,-5.3881,0;6.7124,-6.9081,0;5.2086,-7.7734,0;-.8675,.4975,0;2.809,-6.3906,0;1.9437,-4.8867,0;6.2111,-6.0368,0;4.7073,-6.9022,0;;-.8675,1.5027,0;2.8164,-5.3854,0;5.206,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.0652,-4.5151,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;6.932,-4.0164,0;5.2014,-3.0139,0;1.7328,-.0038,0;4.3332,-4.5126,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;6.0638,-5.5151,0;.6405,-6.6375,0;6.458,-8.2053,0;1.9363,-7.3919,0;.6394,-5.1381,0;7.2124,-6.9095,0;4.9586,-8.2064,0;-1.3001,.2469,0;3.2409,-6.6425,0;1.9429,-4.3867,0;6.463,-5.6049,0;4.2073,-6.9029,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.1813,-4.4498,0;6.6826,-3.583,0;7.3653,-3.767,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.0838,-4.0793,0;

Duplicates CHEMBL100809_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.sdf

Formula	C₂₉H₃₁N₅O₂
MW	481.6
InChIKey	WEGGLUPUISANGW-UHFFFAOYNA-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	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.61278
PSA	80.54
MR	145.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.88717
PM7_Total_Energy_ev	-5500.51466
PM7_Electronic_Energy_ev	-55931.32351
PM7_Dipole_Debye	5.62987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	460.2
PM7_COSMO_Volue_cubic_ang	612.11
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.874880555234907
OPENEYE_Name	~{N}-benzhydryl-~{N}-[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]acetamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CN(C(=O)C)C(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CN(C(c1ccccc1)c1ccccc1)C(=O)C
InChI	1/C29H31N5O2/c1-22-26(14-9-15-31-22)27(20-30)32-16-18-33(19-17-32)28(36)21-34(23(2)35)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,27,29H,16-19,21H2,1-2H3
InChI_3D	1S/C29H31N5O2/c1-22-26(14-9-15-31-22)27(20-30)32-16-18-33(19-17-32)28(36)21-34(23(2)35)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,27,29H,16-19,21H2,1-2H3/t27-/m1/s1
AuxInfo	1/0/N:25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,1,27,18,20,15,16,17,28,19,29,30,31,33,32,34,36,35/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(24,25)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;s20;s19;s1s17;s15s16;t1;d14s18;s19s21s22;s23s24s28;s20s27s29;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;/rC:1.2315,-.8691,0;1.0738,-6.3881,0;6.2086,-7.772,0;1.9377,-6.8919,0;1.0724,-5.3881,0;6.7124,-6.9081,0;5.2086,-7.7734,0;-.8675,.4975,0;2.809,-6.3906,0;1.9437,-4.8867,0;6.2111,-6.0368,0;4.7073,-6.9022,0;;-.8675,1.5027,0;2.8164,-5.3854,0;5.206,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.0652,-4.5151,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;6.932,-4.0164,0;5.2014,-3.0139,0;1.7328,-.0038,0;4.3332,-4.5126,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;6.0638,-5.5151,0;.6405,-6.6375,0;6.458,-8.2053,0;1.9363,-7.3919,0;.6394,-5.1381,0;7.2124,-6.9095,0;4.9586,-8.2064,0;-1.3001,.2469,0;3.2409,-6.6425,0;1.9429,-4.3867,0;6.463,-5.6049,0;4.2073,-6.9029,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.1813,-4.4498,0;6.6826,-3.583,0;7.3653,-3.767,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.0838,-4.0793,0;
Duplicates	CHEMBL100809_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100809_s0.sdf