CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103773_s0_p7 (3882)

Formula C₂₈H₃₂N₅O

MW 454.59

InChIKey LZCABFWJTATQSD-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 9

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 3.16

logP 2.58168

PSA 76.84

MR 141.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.47409

PM7_Total_Energy_ev -5089.27056

PM7_Electronic_Energy_ev -47601.46771

PM7_Dipole_Debye 15.39452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.825

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 493.48

PM7_COSMO_Volue_cubic_ang 582.76

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 11.825

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -7.8315

PM7_Electronigativity_ev 7.8315

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 7.679027450857643

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

SMILES C(#N)C(c1cccnc1CC)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4

Canonical_SMILES CCc1ncccc1[C@H](N1CCN(CC1)C(=O)C[NH2+]C(c1ccccc1)c1ccccc1)C#N

InChI 1/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3/p+1/fC28H32N5O/h31H/q+1

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

AuxInfo 1/1/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,15,16,17,18,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(22,23)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;;s18s24;s19;s1s17;s15s16;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;s26;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;1.4381,-5.0084,0;8.9589,-5.0193,0;1.9368,-4.1417,0;1.9343,-5.8767,0;8.4601,-5.8861,0;8.4626,-4.1511,0;-.8675,.4975,0;2.942,-4.1431,0;2.9395,-5.8781,0;7.4549,-5.8847,0;7.4574,-4.1497,0;;-.8675,1.5027,0;3.4485,-5.0113,0;6.9485,-5.0164,0;.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;2.6025,2.4976,0;1.735,2.0001,0;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;.9381,-5.0077,0;9.4589,-5.0201,0;1.6868,-3.7086,0;1.6831,-6.3089,0;8.7101,-6.3191,0;8.7139,-3.7188,0;-1.3001,.2469,0;3.1914,-3.7097,0;3.1876,-6.3122,0;7.2056,-6.318,0;7.2093,-3.7156,0;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;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1977,-5.5139,0;5.6999,-4.0146,0;4.6999,-4.0132,0;

Duplicates CHEMBL103773_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.sdf

Formula	C₂₈H₃₂N₅O
MW	454.59
InChIKey	LZCABFWJTATQSD-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	9
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	3.16
logP	2.58168
PSA	76.84
MR	141.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.47409
PM7_Total_Energy_ev	-5089.27056
PM7_Electronic_Energy_ev	-47601.46771
PM7_Dipole_Debye	15.39452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.825
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	493.48
PM7_COSMO_Volue_cubic_ang	582.76
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	11.825
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-7.8315
PM7_Electronigativity_ev	7.8315
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	7.679027450857643
OPENEYE_Name	benzhydryl-[2-[4-[(~{S})-cyano-(2-ethyl-3-pyridyl)methyl]piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILES	C(#N)C(c1cccnc1CC)N2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4
Canonical_SMILES	CCc1ncccc1[C@H](N1CCN(CC1)C(=O)C[NH2+]C(c1ccccc1)c1ccccc1)C#N
InChI	1/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3/p+1/fC28H32N5O/h31H/q+1
InChI_3D	1S/C28H31N5O/c1-2-25-24(14-9-15-30-25)26(20-29)32-16-18-33(19-17-32)27(34)21-31-28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,26,28,31H,2,16-19,21H2,1H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,26,15,16,17,18,27,19,28,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(22,23)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;;s18s24;s19;s1s17;s15s16;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;s26;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;1.4381,-5.0084,0;8.9589,-5.0193,0;1.9368,-4.1417,0;1.9343,-5.8767,0;8.4601,-5.8861,0;8.4626,-4.1511,0;-.8675,.4975,0;2.942,-4.1431,0;2.9395,-5.8781,0;7.4549,-5.8847,0;7.4574,-4.1497,0;;-.8675,1.5027,0;3.4485,-5.0113,0;6.9485,-5.0164,0;.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;2.6025,2.4976,0;1.735,2.0001,0;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;.9381,-5.0077,0;9.4589,-5.0201,0;1.6868,-3.7086,0;1.6831,-6.3089,0;8.7101,-6.3191,0;8.7139,-3.7188,0;-1.3001,.2469,0;3.1914,-3.7097,0;3.1876,-6.3122,0;7.2056,-6.318,0;7.2093,-3.7156,0;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;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4863,2.4339,0;1.9837,1.5664,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1977,-5.5139,0;5.6999,-4.0146,0;4.6999,-4.0132,0;
Duplicates	CHEMBL103773_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103773_s0_p7.sdf