CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100579_p7 (605)

Formula C₂₃H₂₄N₅O

MW 386.48

InChIKey MRONYHYWJWVKKK-OEJGUNQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.60548

PSA 78.53

MR 115.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.91156

PM7_Total_Energy_ev -4367.07189

PM7_Electronic_Energy_ev -39244.93417

PM7_Dipole_Debye 10.00373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.147

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 378.87

PM7_COSMO_Volue_cubic_ang 498.44

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 12.147

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -8.0945

PM7_Electronigativity_ev 8.0945

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 8.084013602714373

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)Cc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][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/p+1/fC23H24N5O/h26H/q+1

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/p+1/t22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.493,6.553,0;-7.0686,-2.4592,0;-7.5742,-1.5964,0;-6.0685,-2.4584,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0748,-.7241,0;-5.5691,-1.5861,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.0697,-.7145,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;.4992,2.5426,0;-5.5729,.1534,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.317,-2.8931,0;-8.0742,-1.599,0;-5.8176,-2.8909,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.3277,-.2927,0;-5.0691,-1.5857,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;.9992,2.5434,0;-.0008,2.5418,0;-6.0068,.4018,0;-5.139,-.095,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates CHEMBL100579_p7;CHEMBL316502_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.sdf

Formula	C₂₃H₂₄N₅O
MW	386.48
InChIKey	MRONYHYWJWVKKK-OEJGUNQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.60548
PSA	78.53
MR	115.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.91156
PM7_Total_Energy_ev	-4367.07189
PM7_Electronic_Energy_ev	-39244.93417
PM7_Dipole_Debye	10.00373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.147
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	378.87
PM7_COSMO_Volue_cubic_ang	498.44
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	12.147
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-8.0945
PM7_Electronigativity_ev	8.0945
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	8.084013602714373
OPENEYE_Name	[(3~{R})-1-benzyl-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)Cc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][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/p+1/fC23H24N5O/h26H/q+1
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/p+1/t22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:.493,6.553,0;-7.0686,-2.4592,0;-7.5742,-1.5964,0;-6.0685,-2.4584,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0748,-.7241,0;-5.5691,-1.5861,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.0697,-.7145,0;-.3065,.9519,0;-4.0818,1.1314,0;-4.7418,2.6082,0;-5.4863,1.9383,0;-3.8734,2.1093,0;.4992,2.5426,0;-5.5729,.1534,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0761,1.0212,0;-2.2089,1.5692,0;-3.4108,.3899,0;-7.317,-2.8931,0;-8.0742,-1.599,0;-5.8176,-2.8909,0;1.7951,5.3081,0;-.8052,5.3041,0;-7.3277,-.2927,0;-5.0691,-1.5857,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1135,2.9426,0;-4.4484,3.0131,0;-5.919,1.6878,0;-5.7804,2.3427,0;-3.6706,2.5664,0;.9992,2.5434,0;-.0008,2.5418,0;-6.0068,.4018,0;-5.139,-.095,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	CHEMBL100579_p7;CHEMBL316502_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100579_p7.sdf