CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187453_t0 (2529372)

Formula C₂₀H₁₅N₃O₃

MW 345.36

InChIKey JZEJRCLCBDNYFQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.1317

PSA 87.57

MR 99.7502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.0374

PM7_Total_Energy_ev -4098.97611

PM7_Electronic_Energy_ev -28431.59303

PM7_Dipole_Debye 6.7237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 367.8

PM7_COSMO_Volue_cubic_ang 393.08

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -5.247

PM7_Electronigativity_ev 5.247

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.7477551048189492

OPENEYE_Name 2-[4-[(4-nitrophenyl)methoxy]phenyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)OCc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)COc1ccc(cc1)c1nc2c([nH]1)cccc2

InChI 1/C20H15N3O3/c24-23(25)16-9-5-14(6-10-16)13-26-17-11-7-15(8-12-17)20-21-18-3-1-2-4-19(18)22-20/h1-12H,13H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H16N3O3/c24-23(25)16-9-5-14(6-10-16)13-26-17-11-7-15(8-12-17)20-21-18-3-1-2-4-19(18)22-20/h1-12H,13H2,(H,21,22)(H,24,25)

AuxInfo 1/1/N:1,2,7,8,5,6,3,4,9,10,11,12,20,14,13,17,18,15,16,19,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)(24,25)/F:2,1,8,7,5,6,3,4,9,10,11,12,20,14,13,17,18,16,15,19,22,21,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d5;s6;d3;s4;s3d4;s5d6;d7;d8s15;s9d10;s11d12;s13;s14;s15d19;s16s19;s17;s23;d23;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;7.7935,3.0991,0;9.2961,2.2317,0;.868,-.4979,0;.868,1.5137,0;8.2961,3.9697,0;9.7987,3.1023,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;8.2961,2.2345,0;1.736,-.0013,0;1.736,1.0058,0;9.3012,3.9757,0;6.2962,.5024,0;3.2858,.5022,0;7.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;9.8011,4.8417,0;9.3011,5.7077,0;10.8011,4.8418,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;7.2935,3.0984,0;9.5455,1.7983,0;.8677,-.9979,0;.868,2.0137,0;8.0448,4.4019,0;10.2987,3.1008,0;6.0371,1.8036,0;6.0373,-.7989,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;

Duplicates CHEMBL5187453_t0;CHEMBL5187453_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.sdf

Formula	C₂₀H₁₅N₃O₃
MW	345.36
InChIKey	JZEJRCLCBDNYFQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.1317
PSA	87.57
MR	99.7502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.0374
PM7_Total_Energy_ev	-4098.97611
PM7_Electronic_Energy_ev	-28431.59303
PM7_Dipole_Debye	6.7237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	367.8
PM7_COSMO_Volue_cubic_ang	393.08
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-5.247
PM7_Electronigativity_ev	5.247
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.7477551048189492
OPENEYE_Name	2-[4-[(4-nitrophenyl)methoxy]phenyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)OCc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)COc1ccc(cc1)c1nc2c([nH]1)cccc2
InChI	1/C20H15N3O3/c24-23(25)16-9-5-14(6-10-16)13-26-17-11-7-15(8-12-17)20-21-18-3-1-2-4-19(18)22-20/h1-12H,13H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H16N3O3/c24-23(25)16-9-5-14(6-10-16)13-26-17-11-7-15(8-12-17)20-21-18-3-1-2-4-19(18)22-20/h1-12H,13H2,(H,21,22)(H,24,25)
AuxInfo	1/1/N:1,2,7,8,5,6,3,4,9,10,11,12,20,14,13,17,18,15,16,19,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(21,22)(24,25)/F:2,1,8,7,5,6,3,4,9,10,11,12,20,14,13,17,18,16,15,19,22,21,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:23.5/rA:41nCCCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d5;s6;d3;s4;s3d4;s5d6;d7;d8s15;s9d10;s11d12;s13;s14;s15d19;s16s19;s17;s23;d23;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;7.7935,3.0991,0;9.2961,2.2317,0;.868,-.4979,0;.868,1.5137,0;8.2961,3.9697,0;9.7987,3.1023,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;8.2961,2.2345,0;1.736,-.0013,0;1.736,1.0058,0;9.3012,3.9757,0;6.2962,.5024,0;3.2858,.5022,0;7.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;9.8011,4.8417,0;9.3011,5.7077,0;10.8011,4.8418,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;7.2935,3.0984,0;9.5455,1.7983,0;.8677,-.9979,0;.868,2.0137,0;8.0448,4.4019,0;10.2987,3.1008,0;6.0371,1.8036,0;6.0373,-.7989,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;
Duplicates	CHEMBL5187453_t0;CHEMBL5187453_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187453_t0.sdf