CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190185_t0 (2532358)

Formula C₂₅H₁₇N₃O₂

MW 391.43

InChIKey AGAZAFNQXWBQIR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 4.5134

PSA 67.34

MR 121.838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.50679

PM7_Total_Energy_ev -4446.23132

PM7_Electronic_Energy_ev -33477.12806

PM7_Dipole_Debye 3.90371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 417.61

PM7_COSMO_Volue_cubic_ang 458.22

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 3.667600544217687

OPENEYE_Name (4~{E})-4-[[4-[(~{E})-2-(1~{H}-benzimidazol-2-yl)vinyl]phenyl]methylene]-2-phenyl-oxazol-5-one

SMILES c1ccc(cc1)C2=NC(=Cc3ccc(cc3)C=Cc4nc5ccccc5[nH]4)C(=O)O2

Canonical_SMILES O=C1OC(=N/C/1=C/c1ccc(cc1)/C=C/c1nc2c([nH]1)cccc2)c1ccccc1

InChI 1/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16H,(H,26,27)/f/h26H

InChI_3D 1S/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16H,(H,26,27)/b15-14+,22-16+

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,24,25,23,16,15,14,17,18,21,19,20,22,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/F:1,2,3,5,4,6,7,13,12,10,11,8,9,24,25,23,16,15,14,18,17,21,19,20,22,28,26,27,29,30/E:(2,3)(6,7)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;s14;;s21;s15w21;s16;s19w24;s17d19;d20s21;s18s19;d22;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s28;/rC:9.3188,6.8148,0;8.5081,6.2293,0;10.2336,6.4108,0;;0,1.0058,0;8.6132,5.2296,0;10.3387,5.4111,0;7.2987,.501,0;7.2986,2.236,0;6.2935,.5009,0;6.2934,2.2359,0;.868,-.4979,0;.868,1.5137,0;9.529,4.8154,0;7.7961,1.3685,0;5.7857,1.3684,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;9.6336,3.8209,0;9.2961,2.2346,0;10.2905,2.3405,0;8.7961,1.3685,0;4.7857,1.3683,0;4.2858,.5023,0;2.6938,-.3126,0;8.89,3.1499,0;2.6938,1.3168,0;10.9584,1.5963,0;10.5031,3.3179,0;9.2665,7.3121,0;8.0516,6.4333,0;10.6376,6.7053,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2078,4.9369,0;10.7961,5.2091,0;7.5494,.0683,0;7.5492,2.6686,0;6.0448,.0671,0;6.0447,2.6696,0;.8677,-.9979,0;.868,2.0137,0;9.0462,.9355,0;4.5357,1.8013,0;4.5358,.0693,0;2.8483,1.7923,0;

Duplicates CHEMBL5190185_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.sdf

Formula	C₂₅H₁₇N₃O₂
MW	391.43
InChIKey	AGAZAFNQXWBQIR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	4.5134
PSA	67.34
MR	121.838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.50679
PM7_Total_Energy_ev	-4446.23132
PM7_Electronic_Energy_ev	-33477.12806
PM7_Dipole_Debye	3.90371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	417.61
PM7_COSMO_Volue_cubic_ang	458.22
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	3.667600544217687
OPENEYE_Name	(4~{E})-4-[[4-[(~{E})-2-(1~{H}-benzimidazol-2-yl)vinyl]phenyl]methylene]-2-phenyl-oxazol-5-one
SMILES	c1ccc(cc1)C2=NC(=Cc3ccc(cc3)C=Cc4nc5ccccc5[nH]4)C(=O)O2
Canonical_SMILES	O=C1OC(=N/C/1=C/c1ccc(cc1)/C=C/c1nc2c([nH]1)cccc2)c1ccccc1
InChI	1/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16H,(H,26,27)/f/h26H
InChI_3D	1S/C25H17N3O2/c29-25-22(28-24(30-25)19-6-2-1-3-7-19)16-18-12-10-17(11-13-18)14-15-23-26-20-8-4-5-9-21(20)27-23/h1-16H,(H,26,27)/b15-14+,22-16+
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,10,11,8,9,24,25,23,16,15,14,17,18,21,19,20,22,26,28,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(26,27)/F:1,2,3,5,4,6,7,13,12,10,11,8,9,24,25,23,16,15,14,18,17,21,19,20,22,28,26,27,29,30/E:(2,3)(6,7)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;d13s17;;s14;;s21;s15w21;s16;s19w24;s17d19;d20s21;s18s19;d22;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s25;s28;/rC:9.3188,6.8148,0;8.5081,6.2293,0;10.2336,6.4108,0;;0,1.0058,0;8.6132,5.2296,0;10.3387,5.4111,0;7.2987,.501,0;7.2986,2.236,0;6.2935,.5009,0;6.2934,2.2359,0;.868,-.4979,0;.868,1.5137,0;9.529,4.8154,0;7.7961,1.3685,0;5.7857,1.3684,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;9.6336,3.8209,0;9.2961,2.2346,0;10.2905,2.3405,0;8.7961,1.3685,0;4.7857,1.3683,0;4.2858,.5023,0;2.6938,-.3126,0;8.89,3.1499,0;2.6938,1.3168,0;10.9584,1.5963,0;10.5031,3.3179,0;9.2665,7.3121,0;8.0516,6.4333,0;10.6376,6.7053,0;-.4327,-.2506,0;-.4337,1.2545,0;8.2078,4.9369,0;10.7961,5.2091,0;7.5494,.0683,0;7.5492,2.6686,0;6.0448,.0671,0;6.0447,2.6696,0;.8677,-.9979,0;.868,2.0137,0;9.0462,.9355,0;4.5357,1.8013,0;4.5358,.0693,0;2.8483,1.7923,0;
Duplicates	CHEMBL5190185_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190185_t0.sdf