CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103561_s0_p7 (3667)

Formula C₂₈H₃₂N₅O

MW 454.59

InChIKey BSMSADGDBGATQD-RPJKAGIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 3.19

logP 2.50178

PSA 76.84

MR 141.805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.53807

PM7_Total_Energy_ev -5089.38746

PM7_Electronic_Energy_ev -48345.33577

PM7_Dipole_Debye 14.15627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.853

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 481.37

PM7_COSMO_Volue_cubic_ang 583.02

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.853

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 7.432311878453039

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)(c4ccccc4)C

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[NH2+]C(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/p+1/fC28H32N5O/h31H/q+1

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/p+1/t26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.2315,-.8691,0;8.9589,-5.0193,0;1.4381,-5.0084,0;8.4601,-5.8861,0;8.4626,-4.1511,0;1.9368,-4.1417,0;1.9343,-5.8767,0;-.8675,.4975,0;7.4549,-5.8847,0;7.4574,-4.1497,0;2.942,-4.1431,0;2.9395,-5.8781,0;;-.8675,1.5027,0;6.9485,-5.0164,0;3.4485,-5.0113,0;.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;5.197,-6.0139,0;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;5.1999,-4.0139,0;6.0696,-1.5151,0;9.4589,-5.0201,0;.9381,-5.0077,0;8.7101,-6.3191,0;8.7139,-3.7188,0;1.6868,-3.7086,0;1.6831,-6.3089,0;-1.3001,.2469,0;7.2056,-6.318,0;7.2093,-3.7156,0;3.1914,-3.7097,0;3.1876,-6.3122,0;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;5.697,-6.0146,0;4.697,-6.0132,0;5.1963,-6.5139,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.6999,-4.0146,0;4.6999,-4.0132,0;

Duplicates CHEMBL103561_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.sdf

Formula	C₂₈H₃₂N₅O
MW	454.59
InChIKey	BSMSADGDBGATQD-RPJKAGIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	3.19
logP	2.50178
PSA	76.84
MR	141.805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.53807
PM7_Total_Energy_ev	-5089.38746
PM7_Electronic_Energy_ev	-48345.33577
PM7_Dipole_Debye	14.15627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.853
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	481.37
PM7_COSMO_Volue_cubic_ang	583.02
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.853
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	7.432311878453039
OPENEYE_Name	[2-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]-(1,1-diphenylethyl)ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)(c4ccccc4)C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[NH2+]C(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/p+1/fC28H32N5O/h31H/q+1
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/p+1/t26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:1.2315,-.8691,0;8.9589,-5.0193,0;1.4381,-5.0084,0;8.4601,-5.8861,0;8.4626,-4.1511,0;1.9368,-4.1417,0;1.9343,-5.8767,0;-.8675,.4975,0;7.4549,-5.8847,0;7.4574,-4.1497,0;2.942,-4.1431,0;2.9395,-5.8781,0;;-.8675,1.5027,0;6.9485,-5.0164,0;3.4485,-5.0113,0;.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;5.197,-6.0139,0;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;5.1999,-4.0139,0;6.0696,-1.5151,0;9.4589,-5.0201,0;.9381,-5.0077,0;8.7101,-6.3191,0;8.7139,-3.7188,0;1.6868,-3.7086,0;1.6831,-6.3089,0;-1.3001,.2469,0;7.2056,-6.318,0;7.2093,-3.7156,0;3.1914,-3.7097,0;3.1876,-6.3122,0;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;5.697,-6.0146,0;4.697,-6.0132,0;5.1963,-6.5139,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.6999,-4.0146,0;4.6999,-4.0132,0;
Duplicates	CHEMBL103561_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103561_s0_p7.sdf