CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103287_s0_p7 (3389)

Formula C₂₅H₃₂N₅O

MW 418.56

InChIKey FYFQQYNMAZJMLD-HWXPXGEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.35398

PSA 64.67

MR 133.457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.71698

PM7_Total_Energy_ev -4721.22088

PM7_Electronic_Energy_ev -44490.17575

PM7_Dipole_Debye 21.91315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.564

PM7_LUMO_Energy_ev -3.914

PM7_COSMO_Area_square_ang 443.2

PM7_COSMO_Volue_cubic_ang 541.8

PM7_Electron_Affinity_ev 3.914

PM7_Ionization_Energy_ev 11.564

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.739

PM7_Electronigativity_ev 7.739

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 7.829035424836602

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH+]4CCCC4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)[NH+]1CCCC1

InChI 1/C25H31N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-4,7-11,23-24H,5-6,12-18H2,1H3/p+1/fC25H32N5O/h28H/q+1

InChI_3D 1S/C25H31N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-4,7-11,23-24H,5-6,12-18H2,1H3/p+1/t23-,24-/m1/s1

AuxInfo 1/1/N:22,2,3,4,14,15,5,6,7,8,9,16,17,20,21,18,19,23,1,12,10,11,25,24,13,26,27,30,29,28,31/E:(3,4)(5,6)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;s14;s14;s15;;;s18;s19;s12;s13;s1s11;s10s23;t1;d9s12;s13s18s19;s20s21s24;s16s17s25;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s30;/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;3.7901,-6.5701,0;4.5319,-7.2429,0;4.2025,-5.6591,0;5.4023,-6.7474,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-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;5.1974,-5.7639,0;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;3.4944,-6.9733,0;3.3584,-6.3178,0;4.8237,-7.6489,0;4.1589,-7.5758,0;3.7276,-5.5026,0;4.3075,-5.1703,0;5.8786,-6.5951,0;5.6032,-7.2052,0;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;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6948,-5.713,0;

Duplicates CHEMBL103287_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.sdf

Formula	C₂₅H₃₂N₅O
MW	418.56
InChIKey	FYFQQYNMAZJMLD-HWXPXGEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.35398
PSA	64.67
MR	133.457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.71698
PM7_Total_Energy_ev	-4721.22088
PM7_Electronic_Energy_ev	-44490.17575
PM7_Dipole_Debye	21.91315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.564
PM7_LUMO_Energy_ev	-3.914
PM7_COSMO_Area_square_ang	443.2
PM7_COSMO_Volue_cubic_ang	541.8
PM7_Electron_Affinity_ev	3.914
PM7_Ionization_Energy_ev	11.564
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.739
PM7_Electronigativity_ev	7.739
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	7.829035424836602
OPENEYE_Name	(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{R})-3-phenyl-3-pyrrolidin-1-ium-1-yl-propanoyl]piperazin-1-yl]acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH+]4CCCC4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)[NH+]1CCCC1
InChI	1/C25H31N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-4,7-11,23-24H,5-6,12-18H2,1H3/p+1/fC25H32N5O/h28H/q+1
InChI_3D	1S/C25H31N5O/c1-20-22(10-7-11-27-20)24(19-26)29-14-16-30(17-15-29)25(31)18-23(28-12-5-6-13-28)21-8-3-2-4-9-21/h2-4,7-11,23-24H,5-6,12-18H2,1H3/p+1/t23-,24-/m1/s1
AuxInfo	1/1/N:22,2,3,4,14,15,5,6,7,8,9,16,17,20,21,18,19,23,1,12,10,11,25,24,13,26,27,30,29,28,31/E:(3,4)(5,6)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;s14;s14;s15;;;s18;s19;s12;s13;s1s11;s10s23;t1;d9s12;s13s18s19;s20s21s24;s16s17s25;d13;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;s30;/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;3.7901,-6.5701,0;4.5319,-7.2429,0;4.2025,-5.6591,0;5.4023,-6.7474,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-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;5.1974,-5.7639,0;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;3.4944,-6.9733,0;3.3584,-6.3178,0;4.8237,-7.6489,0;4.1589,-7.5758,0;3.7276,-5.5026,0;4.3075,-5.1703,0;5.8786,-6.5951,0;5.6032,-7.2052,0;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;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6948,-5.713,0;
Duplicates	CHEMBL103287_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p7.sdf