CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103287_s0_p0 (3388)

Formula C₂₅H₃₁N₅O

MW 417.55

InChIKey FYFQQYNMAZJMLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.13978

PSA 63.47

MR 132.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25862

PM7_Total_Energy_ev -4713.90271

PM7_Electronic_Energy_ev -44055.33402

PM7_Dipole_Debye 5.427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 441.99

PM7_COSMO_Volue_cubic_ang 539.67

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 2.7324085147093995

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

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4CCCC4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)N1CCCC1

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

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/t23-,24-/m1/s1

AuxInfo 1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;2.5873,-3.5176,0;2.5847,-5.2526,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;;-.8675,1.5027,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;8.1873,-5.2014,0;8.1921,-3.5816,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.5989,-4.3924,0;6.7185,-1.8911,0;1.5885,-4.3837,0;2.3373,-3.0846,0;2.3335,-5.6849,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;0,-.5,0;-1.3012,1.7514,0;9.6375,-4.8474,0;9.2416,-5.3873,0;9.2492,-3.4077,0;9.64,-3.9504,0;8.389,-5.6589,0;7.7539,-5.4507,0;7.7601,-3.3299,0;8.3976,-3.1258,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;

Duplicates CHEMBL103287_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.sdf

Formula	C₂₅H₃₁N₅O
MW	417.55
InChIKey	FYFQQYNMAZJMLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.13978
PSA	63.47
MR	132.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25862
PM7_Total_Energy_ev	-4713.90271
PM7_Electronic_Energy_ev	-44055.33402
PM7_Dipole_Debye	5.427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	441.99
PM7_COSMO_Volue_cubic_ang	539.67
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	2.7324085147093995
OPENEYE_Name	(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{R})-3-phenyl-3-pyrrolidin-1-yl-propanoyl]piperazin-1-yl]acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4CCCC4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)N1CCCC1
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
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/t23-,24-/m1/s1
AuxInfo	1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;2.5873,-3.5176,0;2.5847,-5.2526,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;;-.8675,1.5027,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;8.1873,-5.2014,0;8.1921,-3.5816,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.5989,-4.3924,0;6.7185,-1.8911,0;1.5885,-4.3837,0;2.3373,-3.0846,0;2.3335,-5.6849,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;0,-.5,0;-1.3012,1.7514,0;9.6375,-4.8474,0;9.2416,-5.3873,0;9.2492,-3.4077,0;9.64,-3.9504,0;8.389,-5.6589,0;7.7539,-5.4507,0;7.7601,-3.3299,0;8.3976,-3.1258,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;
Duplicates	CHEMBL103287_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103287_s0_p0.sdf