CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100579_p0 (604)

Formula C₂₃H₂₃N₅O

MW 385.47

InChIKey MRONYHYWJWVKKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 2.57

logP 3.02258

PSA 73.95

MR 113.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.01728

PM7_Total_Energy_ev -4359.9319

PM7_Electronic_Energy_ev -38934.6985

PM7_Dipole_Debye 8.32346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 375

PM7_COSMO_Volue_cubic_ang 494.53

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.9318288897846365

OPENEYE_Name 4-[[5-[[[(3~{R})-1-benzyl-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)Cc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[C@@H]1CCN(C1=O)Cc1ccccc1

InChI 1/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2

InChI_3D 1S/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2/t22-/m1/s1

AuxInfo 1/0/N:2,3,4,7,8,5,6,9,10,18,19,1,11,23,22,21,12,13,15,14,16,20,17,24,25,28,27,26,29/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;s9d10;d7s8;d11;;;s18;s17s18;s14;s15;s16;t1;s11d12;s12s16s21;s17s19s22;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.2885,-2.4721,0;-8.3987,-1.4781,0;-7.375,-2.8789,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5871,-.885,0;-6.5634,-2.2858,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.6654,-1.2859,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;.4992,2.5426,0;-5.858,-.6958,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-8.6922,-2.7671,0;-8.8563,-1.2767,0;-7.3221,-3.3761,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.6423,-.3881,0;-6.1067,-2.4893,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;.9992,2.5434,0;-.0008,2.5418,0;-6.153,-.2921,0;-5.563,-1.0995,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;

Duplicates CHEMBL100579_p0;CHEMBL316502_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.sdf

Formula	C₂₃H₂₃N₅O
MW	385.47
InChIKey	MRONYHYWJWVKKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	2.57
logP	3.02258
PSA	73.95
MR	113.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.01728
PM7_Total_Energy_ev	-4359.9319
PM7_Electronic_Energy_ev	-38934.6985
PM7_Dipole_Debye	8.32346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	375
PM7_COSMO_Volue_cubic_ang	494.53
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.9318288897846365
OPENEYE_Name	4-[[5-[[[(3~{R})-1-benzyl-2-oxo-pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)Cc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[C@@H]1CCN(C1=O)Cc1ccccc1
InChI	1/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2
InChI_3D	1S/C23H23N5O/c24-12-18-6-8-20(9-7-18)16-28-17-25-13-21(28)14-26-22-10-11-27(23(22)29)15-19-4-2-1-3-5-19/h1-9,13,17,22,26H,10-11,14-16H2/t22-/m1/s1
AuxInfo	1/0/N:2,3,4,7,8,5,6,9,10,18,19,1,11,23,22,21,12,13,15,14,16,20,17,24,25,28,27,26,29/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;s9d10;d7s8;d11;;;s18;s17s18;s14;s15;s16;t1;s11d12;s12s16s21;s17s19s22;s20s23;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;/rC:.493,6.553,0;-8.2885,-2.4721,0;-8.3987,-1.4781,0;-7.375,-2.8789,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.5871,-.885,0;-6.5634,-2.2858,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.6654,-1.2859,0;-.3065,.9519,0;-4.0978,-.4104,0;-4.0986,1.2072,0;-5.0515,.8988,0;-3.5089,.3977,0;.4992,2.5426,0;-5.858,-.6958,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0506,-.1058,0;-2.2089,1.5692,0;-3.7871,-1.361,0;-8.6922,-2.7671,0;-8.8563,-1.2767,0;-7.3221,-3.3761,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.6423,-.3881,0;-6.1067,-2.4893,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.3018,1.6641,0;-3.6657,1.4574,0;-5.5487,.8464,0;-5.1552,1.3879,0;-3.1375,.063,0;.9992,2.5434,0;-.0008,2.5418,0;-6.153,-.2921,0;-5.563,-1.0995,0;-1.1034,1.7361,0;-1.412,.785,0;-2.313,2.0582,0;
Duplicates	CHEMBL100579_p0;CHEMBL316502_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p0.sdf