CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103571_s0 (3678)

Formula C₂₈H₂₉N₅O₂

MW 467.57

InChIKey AZGZBAOEVIOOGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

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 2.43

logP 3.85858

PSA 80.54

MR 141.348

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.99507

PM7_Total_Energy_ev -5350.32218

PM7_Electronic_Energy_ev -49929.01012

PM7_Dipole_Debye 5.19146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 486.91

PM7_COSMO_Volue_cubic_ang 584.54

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.835627715527098

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

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

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

InChI 1/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3

InChI_3D 1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:25,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,1,26,19,18,15,16,17,27,20,28,29,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(23,24)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;s20;s1s17;s15s16;t1;d14s18;s20s21s22;s23s24s27;s19s26s28;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;/rC:1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;4.3332,-4.5126,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;3.4679,-4.0114,0;6.0696,-1.5151,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;4.3324,-5.0126,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;

Duplicates CHEMBL103571_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.sdf

Formula	C₂₈H₂₉N₅O₂
MW	467.57
InChIKey	AZGZBAOEVIOOGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
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	2.43
logP	3.85858
PSA	80.54
MR	141.348
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.99507
PM7_Total_Energy_ev	-5350.32218
PM7_Electronic_Energy_ev	-49929.01012
PM7_Dipole_Debye	5.19146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	486.91
PM7_COSMO_Volue_cubic_ang	584.54
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.835627715527098
OPENEYE_Name	~{N}-benzhydryl-~{N}-[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]formamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CN(C=O)C(c3ccccc3)c4ccccc4
Canonical_SMILES	O=CN(C(c1ccccc1)c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3
InChI_3D	1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:25,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,1,26,19,18,15,16,17,27,20,28,29,30,32,31,33,34,35/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(23,24)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;s20;s1s17;s15s16;t1;d14s18;s20s21s22;s23s24s27;s19s26s28;d19;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;/rC:1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;4.3332,-4.5126,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;3.4679,-4.0114,0;6.0696,-1.5151,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;4.3324,-5.0126,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;
Duplicates	CHEMBL103571_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103571_s0.sdf