CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100190_s0 (210)

Formula C₂₅H₂₉N₅O₂

MW 431.54

InChIKey DJFOZVOJJFSISR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.66638

PSA 80.54

MR 132.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.54848

PM7_Total_Energy_ev -4982.65124

PM7_Electronic_Energy_ev -45251.2418

PM7_Dipole_Debye 6.85783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 453.92

PM7_COSMO_Volue_cubic_ang 540.99

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.806220459129197

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

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

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

InChI 1/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3

InChI_3D 1S/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3/t22-,23+/m0/s1

AuxInfo 1/0/N:22,2,3,4,5,16,6,7,8,15,9,17,20,21,18,19,23,1,12,10,11,25,24,13,14,26,27,30,29,28,31,32/E:(3,4)(7,8)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;s13;s15;s16;;;s18;s19;s12;s14;s1s11;s10s23;t1;d9s12;s13s17s25;s14s18s19;s20s21s24;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;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;8.1896,-3.585,0;5.8518,-2.3898,0;9.1415,-3.8914,0;9.1415,-4.8929,0;8.1898,-5.2048,0;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;7.8809,-2.6339,0;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;9.6388,-3.9432,0;9.2445,-3.4022,0;9.2463,-5.3818,0;9.6387,-4.8402,0;7.757,-5.4553,0;8.394,-5.6612,0;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 CHEMBL100190_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.sdf

Formula	C₂₅H₂₉N₅O₂
MW	431.54
InChIKey	DJFOZVOJJFSISR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.66638
PSA	80.54
MR	132.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.54848
PM7_Total_Energy_ev	-4982.65124
PM7_Electronic_Energy_ev	-45251.2418
PM7_Dipole_Debye	6.85783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	453.92
PM7_COSMO_Volue_cubic_ang	540.99
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.806220459129197
OPENEYE_Name	(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{S})-3-(2-oxopyrrolidin-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4C(=O)CCC4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](N1CCCC1=O)c1ccccc1
InChI	1/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3
InChI_3D	1S/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3/t22-,23+/m0/s1
AuxInfo	1/0/N:22,2,3,4,5,16,6,7,8,15,9,17,20,21,18,19,23,1,12,10,11,25,24,13,14,26,27,30,29,28,31,32/E:(3,4)(7,8)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;s13;s15;s16;;;s18;s19;s12;s14;s1s11;s10s23;t1;d9s12;s13s17s25;s14s18s19;s20s21s24;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;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;8.1896,-3.585,0;5.8518,-2.3898,0;9.1415,-3.8914,0;9.1415,-4.8929,0;8.1898,-5.2048,0;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;7.8809,-2.6339,0;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;9.6388,-3.9432,0;9.2445,-3.4022,0;9.2463,-5.3818,0;9.6387,-4.8402,0;7.757,-5.4553,0;8.394,-5.6612,0;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	CHEMBL100190_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.sdf