CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196890_p7 (2539736)

Formula C₂₁H₂₃N₄O

MW 347.44

InChIKey CEAUKUVCYPZUEQ-QFZDWVEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.99308

PSA 78.48

MR 104.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.2886

PM7_Total_Energy_ev -3922.21249

PM7_Electronic_Energy_ev -33249.63636

PM7_Dipole_Debye 15.89534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.597

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 373.39

PM7_COSMO_Volue_cubic_ang 445.39

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 11.597

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -7.7395

PM7_Electronigativity_ev 7.7395

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 7.764077802981205

OPENEYE_Name [4-[5-(4-cyano-3-methoxy-phenyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium

SMILES C(#N)c1ccc(cc1OC)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C

Canonical_SMILES COc1cc(ccc1C#N)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]

InChI 1/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3/p+1/fC21H23N4O/h22H/q+1

InChI_3D 1S/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3/p+1

AuxInfo 1/1/N:17,18,19,20,3,2,5,6,4,21,1,7,12,13,11,9,8,14,10,15,16,25,22,23,24,26/E:(1,2)(7,8)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;;s11;t1;d7s15;s7s16s19;s21;s14s20;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;s25;/rC:-4.8282,2.4237,0;-3.1306,2.7826,0;-2.1808,2.4698,0;-2.7188,.8202,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8784,2.1108,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-3.6762,1.1262,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-4.7711,-1.0218,0;-3.2552,-4.4396,0;-5.778,2.7365,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-4.978,-.0434,0;-3.2333,3.272,0;-1.8088,2.804,0;-2.6139,.3313,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2819,-.9183,0;-5.2603,-1.1252,0;-4.6677,-1.5109,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;

Duplicates CHEMBL5196890_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.sdf

Formula	C₂₁H₂₃N₄O
MW	347.44
InChIKey	CEAUKUVCYPZUEQ-QFZDWVEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.99308
PSA	78.48
MR	104.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.2886
PM7_Total_Energy_ev	-3922.21249
PM7_Electronic_Energy_ev	-33249.63636
PM7_Dipole_Debye	15.89534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.597
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	373.39
PM7_COSMO_Volue_cubic_ang	445.39
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	11.597
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-7.7395
PM7_Electronigativity_ev	7.7395
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	7.764077802981205
OPENEYE_Name	[4-[5-(4-cyano-3-methoxy-phenyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium
SMILES	C(#N)c1ccc(cc1OC)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C
Canonical_SMILES	COc1cc(ccc1C#N)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]
InChI	1/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3/p+1/fC21H23N4O/h22H/q+1
InChI_3D	1S/C21H22N4O/c1-13-7-15(10-22)8-14(2)19(13)20-21(25(3)12-24-20)16-5-6-17(11-23)18(9-16)26-4/h5-9,12H,10,22H2,1-4H3/p+1
AuxInfo	1/1/N:17,18,19,20,3,2,5,6,4,21,1,7,12,13,11,9,8,14,10,15,16,25,22,23,24,26/E:(1,2)(7,8)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;;s11;t1;d7s15;s7s16s19;s21;s14s20;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s25;s25;/rC:-4.8282,2.4237,0;-3.1306,2.7826,0;-2.1808,2.4698,0;-2.7188,.8202,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8784,2.1108,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-3.6762,1.1262,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-4.7711,-1.0218,0;-3.2552,-4.4396,0;-5.778,2.7365,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-4.978,-.0434,0;-3.2333,3.272,0;-1.8088,2.804,0;-2.6139,.3313,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2819,-.9183,0;-5.2603,-1.1252,0;-4.6677,-1.5109,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;
Duplicates	CHEMBL5196890_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196890_p7.sdf