CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103619_s0_t0 (3729)

Formula C₂₅H₂₇N₅O₃

MW 445.52

InChIKey KSOJRNIWBLEKEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.19298

PSA 97.61

MR 132.894

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.37841

PM7_Total_Energy_ev -5251.42267

PM7_Electronic_Energy_ev -48168.07849

PM7_Dipole_Debye 3.98691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 450.61

PM7_COSMO_Volue_cubic_ang 545.16

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 2.7880002547265934

OPENEYE_Name (2~{S})-2-[4-[(3~{S})-3-(2,5-dioxopyrrolidin-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4C(=O)CCC4=O

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](N1C(=O)CCC1=O)c1ccccc1

InChI 1/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-8,11,21-22H,9-10,12-16H2,1H3

InChI_3D 1S/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-8,11,21-22H,9-10,12-16H2,1H3/t21-,22+/m0/s1

AuxInfo 1/0/N:22,2,3,4,5,6,7,8,16,17,9,20,21,18,19,23,1,12,10,11,25,24,13,14,15,26,27,30,29,28,31,32,33/E:(3,4)(6,7)(9,10)(12,13)(14,15)(23,24)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s13;s14s16;;;s18;s19;s12;s15;s1s11;s10s23;t1;d9s12;s13s14s25;s15s18s19;s20s21s24;d13;d14;d15;s2;s3;s4;s5;s6;s7;s8;s9;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;8.1873,-5.2014,0;8.1921,-3.5816,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;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;7.5989,-4.3924,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8758,-6.1517,0;7.8873,-2.6292,0;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;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 CHEMBL103619_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.sdf

Formula	C₂₅H₂₇N₅O₃
MW	445.52
InChIKey	KSOJRNIWBLEKEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.19298
PSA	97.61
MR	132.894
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.37841
PM7_Total_Energy_ev	-5251.42267
PM7_Electronic_Energy_ev	-48168.07849
PM7_Dipole_Debye	3.98691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	450.61
PM7_COSMO_Volue_cubic_ang	545.16
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	2.7880002547265934
OPENEYE_Name	(2~{S})-2-[4-[(3~{S})-3-(2,5-dioxopyrrolidin-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4C(=O)CCC4=O
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](N1C(=O)CCC1=O)c1ccccc1
InChI	1/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-8,11,21-22H,9-10,12-16H2,1H3
InChI_3D	1S/C25H27N5O3/c1-18-20(8-5-11-27-18)22(17-26)28-12-14-29(15-13-28)25(33)16-21(19-6-3-2-4-7-19)30-23(31)9-10-24(30)32/h2-8,11,21-22H,9-10,12-16H2,1H3/t21-,22+/m0/s1
AuxInfo	1/0/N:22,2,3,4,5,6,7,8,16,17,9,20,21,18,19,23,1,12,10,11,25,24,13,14,15,26,27,30,29,28,31,32,33/E:(3,4)(6,7)(9,10)(12,13)(14,15)(23,24)(31,32)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s13;s14s16;;;s18;s19;s12;s15;s1s11;s10s23;t1;d9s12;s13s14s25;s15s18s19;s20s21s24;d13;d14;d15;s2;s3;s4;s5;s6;s7;s8;s9;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;8.1873,-5.2014,0;8.1921,-3.5816,0;5.8518,-2.3898,0;9.14,-4.8978,0;9.143,-3.8963,0;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;7.5989,-4.3924,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8758,-6.1517,0;7.8873,-2.6292,0;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;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	CHEMBL103619_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103619_s0_t0.sdf