CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103561_s0_p0 (3666)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey BSMSADGDBGATQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.91888

PSA 72.26

MR 140.548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.76412

PM7_Total_Energy_ev -5081.9934

PM7_Electronic_Energy_ev -48055.70751

PM7_Dipole_Debye 4.64367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 480.91

PM7_COSMO_Volue_cubic_ang 580.06

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.804410755949603

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

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

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

InChI 1/C28H31N5O/c1-22-25(14-9-15-30-22)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(2,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,31H,16-19,21H2,1-2H3

InChI_3D 1S/C28H31N5O/c1-22-25(14-9-15-30-22)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(2,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,31H,16-19,21H2,1-2H3/t26-/m1/s1

AuxInfo 1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;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;s25;s26;s26;s27;s33;/rC:1.2315,-.8691,0;4.1803,-7.769,0;9.3191,-6.4001,0;3.679,-6.9037,0;5.1803,-7.7734,0;8.4538,-6.9013,0;9.3234,-5.4,0;-.8675,.4975,0;4.1829,-6.0339,0;5.6842,-6.9036,0;7.584,-6.3975,0;8.4536,-4.8962,0;;-.8675,1.5027,0;5.188,-6.0294,0;7.5795,-5.3923,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.5665,-3.6498,0;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;6.0696,-1.5151,0;3.9297,-8.2017,0;9.7517,-6.6507,0;3.179,-6.9037,0;5.4291,-8.2071,0;8.4538,-7.4013,0;9.7572,-5.1513,0;-1.3001,.2469,0;3.9322,-5.6013,0;6.1842,-6.9058,0;7.1513,-6.6481,0;8.4558,-4.3962,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.1338,-3.3992,0;6.9991,-3.9005,0;6.8171,-3.2172,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;4.7665,-4.2633,0;

Duplicates CHEMBL103561_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	BSMSADGDBGATQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.91888
PSA	72.26
MR	140.548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.76412
PM7_Total_Energy_ev	-5081.9934
PM7_Electronic_Energy_ev	-48055.70751
PM7_Dipole_Debye	4.64367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	480.91
PM7_COSMO_Volue_cubic_ang	580.06
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.804410755949603
OPENEYE_Name	(2~{S})-2-[4-[2-(1,1-diphenylethylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CNC(c3ccccc3)(c4ccccc4)C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CNC(c1ccccc1)(c1ccccc1)C
InChI	1/C28H31N5O/c1-22-25(14-9-15-30-22)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(2,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,31H,16-19,21H2,1-2H3
InChI_3D	1S/C28H31N5O/c1-22-25(14-9-15-30-22)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(2,23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,26,31H,16-19,21H2,1-2H3/t26-/m1/s1
AuxInfo	1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s27;s26s28;d19;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;s25;s26;s26;s27;s33;/rC:1.2315,-.8691,0;4.1803,-7.769,0;9.3191,-6.4001,0;3.679,-6.9037,0;5.1803,-7.7734,0;8.4538,-6.9013,0;9.3234,-5.4,0;-.8675,.4975,0;4.1829,-6.0339,0;5.6842,-6.9036,0;7.584,-6.3975,0;8.4536,-4.8962,0;;-.8675,1.5027,0;5.188,-6.0294,0;7.5795,-5.3923,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.5665,-3.6498,0;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;6.0696,-1.5151,0;3.9297,-8.2017,0;9.7517,-6.6507,0;3.179,-6.9037,0;5.4291,-8.2071,0;8.4538,-7.4013,0;9.7572,-5.1513,0;-1.3001,.2469,0;3.9322,-5.6013,0;6.1842,-6.9058,0;7.1513,-6.6481,0;8.4558,-4.3962,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.1338,-3.3992,0;6.9991,-3.9005,0;6.8171,-3.2172,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;4.7665,-4.2633,0;
Duplicates	CHEMBL103561_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p0.sdf