CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103596_s0_p0 (3704)

Formula C₂₂H₂₇N₅O

MW 377.49

InChIKey ZYGSBFXJMXFFSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 1.54

logP 2.71638

PSA 72.26

MR 116.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.00892

PM7_Total_Energy_ev -4291.62659

PM7_Electronic_Energy_ev -36532.16443

PM7_Dipole_Debye 3.66852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 415.52

PM7_COSMO_Volue_cubic_ang 482.93

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.770703921684609

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC

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

InChI 1/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3

InChI_3D 1S/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3/t20-,21+/m0/s1

AuxInfo 1/0/N:18,19,2,3,4,5,6,7,8,9,16,17,14,15,20,1,12,10,11,22,21,13,23,27,24,26,25,28/E:(4,5)(7,8)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;;s13;s1s11;s10s20;t1;d9s12;s13s14s15;s16s17s21;s19s22;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.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;3.6987,-4.8777,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;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;3.266,-4.6271,0;4.1313,-5.1284,0;3.448,-5.3104,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL103596_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.sdf

Formula	C₂₂H₂₇N₅O
MW	377.49
InChIKey	ZYGSBFXJMXFFSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	1.54
logP	2.71638
PSA	72.26
MR	116.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.00892
PM7_Total_Energy_ev	-4291.62659
PM7_Electronic_Energy_ev	-36532.16443
PM7_Dipole_Debye	3.66852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	415.52
PM7_COSMO_Volue_cubic_ang	482.93
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.770703921684609
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-(methylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC
Canonical_SMILES	CN[C@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3
InChI_3D	1S/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3/t20-,21+/m0/s1
AuxInfo	1/0/N:18,19,2,3,4,5,6,7,8,9,16,17,14,15,20,1,12,10,11,22,21,13,23,27,24,26,25,28/E:(4,5)(7,8)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;;s13;s1s11;s10s20;t1;d9s12;s13s14s15;s16s17s21;s19s22;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.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;3.6987,-4.8777,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;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;3.266,-4.6271,0;4.1313,-5.1284,0;3.448,-5.3104,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL103596_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p0.sdf