CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103596_s0_p7 (3705)

Formula C₂₂H₂₈N₅O

MW 378.5

InChIKey ZYGSBFXJMXFFSD-NDIAVGKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.29928

PSA 76.84

MR 117.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.38776

PM7_Total_Energy_ev -4299.1295

PM7_Electronic_Energy_ev -36862.78194

PM7_Dipole_Debye 20.39653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.799

PM7_LUMO_Energy_ev -3.691

PM7_COSMO_Area_square_ang 413.56

PM7_COSMO_Volue_cubic_ang 483.62

PM7_Electron_Affinity_ev 3.691

PM7_Ionization_Energy_ev 11.799

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -7.745

PM7_Electronigativity_ev 7.745

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 7.398251726689689

OPENEYE_Name [(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-methyl-ammonium

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]C

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)[NH2+]C

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/p+1/fC22H28N5O/h24H/q+1

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/p+1/t20-,21+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:1.2315,-.8691,0;8.8118,-4.2757,0;7.8118,-4.2772,0;9.3156,-3.4119,0;-.8675,.4975,0;7.3104,-3.4059,0;8.8142,-2.5406,0;;-.8675,1.5027,0;7.8091,-2.5332,0;.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;8.6698,-.0189,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8031,-.5177,0;5.2014,-3.0139,0;9.0612,-4.7091,0;7.5618,-4.7102,0;9.8156,-3.4133,0;-1.3001,.2469,0;6.8104,-3.4067,0;9.0661,-2.1087,0;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;8.4205,.4145,0;8.9192,-.4523,0;9.1032,.2305,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;8.0524,-.951,0;7.5537,-.0843,0;

Duplicates CHEMBL103596_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.sdf

Formula	C₂₂H₂₈N₅O
MW	378.5
InChIKey	ZYGSBFXJMXFFSD-NDIAVGKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.29928
PSA	76.84
MR	117.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.38776
PM7_Total_Energy_ev	-4299.1295
PM7_Electronic_Energy_ev	-36862.78194
PM7_Dipole_Debye	20.39653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.799
PM7_LUMO_Energy_ev	-3.691
PM7_COSMO_Area_square_ang	413.56
PM7_COSMO_Volue_cubic_ang	483.62
PM7_Electron_Affinity_ev	3.691
PM7_Ionization_Energy_ev	11.799
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-7.745
PM7_Electronigativity_ev	7.745
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	7.398251726689689
OPENEYE_Name	[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]-methyl-ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)[NH2+]C
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/p+1/fC22H28N5O/h24H/q+1
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/p+1/t20-,21+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:1.2315,-.8691,0;8.8118,-4.2757,0;7.8118,-4.2772,0;9.3156,-3.4119,0;-.8675,.4975,0;7.3104,-3.4059,0;8.8142,-2.5406,0;;-.8675,1.5027,0;7.8091,-2.5332,0;.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;8.6698,-.0189,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8031,-.5177,0;5.2014,-3.0139,0;9.0612,-4.7091,0;7.5618,-4.7102,0;9.8156,-3.4133,0;-1.3001,.2469,0;6.8104,-3.4067,0;9.0661,-2.1087,0;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;8.4205,.4145,0;8.9192,-.4523,0;9.1032,.2305,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;8.0524,-.951,0;7.5537,-.0843,0;
Duplicates	CHEMBL103596_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103596_s0_p7.sdf