CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103477_s0 (3580)

Formula C₂₇H₂₈N₄OS

MW 456.6

InChIKey TXABYMCDJWLVOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.49748

PSA 85.53

MR 140.647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.59141

PM7_Total_Energy_ev -4909.56955

PM7_Electronic_Energy_ev -47694.16317

PM7_Dipole_Debye 5.99444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 437.52

PM7_COSMO_Volue_cubic_ang 578.89

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.7285822720173014

OPENEYE_Name (2~{S})-2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

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

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

InChI 1/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3

InChI_3D 1S/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,25,18,15,16,17,26,19,27,28,29,31,30,32,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s26;d19;s25s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;/rC:1.2315,-.8691,0;2.1881,-5.0095,0;8.2089,-5.0183,0;2.6868,-4.1427,0;2.6843,-5.8777,0;7.7101,-5.885,0;7.7126,-4.15,0;-.8675,.4975,0;3.692,-4.1442,0;3.6895,-5.8792,0;6.7049,-5.8836,0;6.7074,-4.1486,0;;-.8675,1.5027,0;4.1985,-5.0124,0;6.1985,-5.0153,0;.8675,.4975,0;.8675,1.5027,0;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;5.1985,-5.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.0696,-1.5151,0;5.1999,-4.0139,0;1.6881,-5.0088,0;8.7089,-5.019,0;2.4368,-3.7097,0;2.4331,-6.31,0;7.9601,-6.318,0;7.9639,-3.7177,0;-1.3001,.2469,0;3.9414,-3.7108,0;3.9376,-6.3133,0;6.4556,-6.317,0;6.4593,-3.7145,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1977,-5.5139,0;

Duplicates CHEMBL103477_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.sdf

Formula	C₂₇H₂₈N₄OS
MW	456.6
InChIKey	TXABYMCDJWLVOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.49748
PSA	85.53
MR	140.647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.59141
PM7_Total_Energy_ev	-4909.56955
PM7_Electronic_Energy_ev	-47694.16317
PM7_Dipole_Debye	5.99444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	437.52
PM7_COSMO_Volue_cubic_ang	578.89
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.7285822720173014
OPENEYE_Name	(2~{S})-2-[4-(2-benzhydrylsulfanylacetyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CSC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CSC(c1ccccc1)c1ccccc1
InChI	1/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3
InChI_3D	1S/C27H28N4OS/c1-21-24(13-8-14-29-21)25(19-28)30-15-17-31(18-16-30)26(32)20-33-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27H,15-18,20H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,25,18,15,16,17,26,19,27,28,29,31,30,32,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s26;d19;s25s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;/rC:1.2315,-.8691,0;2.1881,-5.0095,0;8.2089,-5.0183,0;2.6868,-4.1427,0;2.6843,-5.8777,0;7.7101,-5.885,0;7.7126,-4.15,0;-.8675,.4975,0;3.692,-4.1442,0;3.6895,-5.8792,0;6.7049,-5.8836,0;6.7074,-4.1486,0;;-.8675,1.5027,0;4.1985,-5.0124,0;6.1985,-5.0153,0;.8675,.4975,0;.8675,1.5027,0;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;5.1985,-5.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.0696,-1.5151,0;5.1999,-4.0139,0;1.6881,-5.0088,0;8.7089,-5.019,0;2.4368,-3.7097,0;2.4331,-6.31,0;7.9601,-6.318,0;7.9639,-3.7177,0;-1.3001,.2469,0;3.9414,-3.7108,0;3.9376,-6.3133,0;6.4556,-6.317,0;6.4593,-3.7145,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1977,-5.5139,0;
Duplicates	CHEMBL103477_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103477_s0.sdf