CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104034_m1 (4156)

Formula C₂₁H₂₂N₅O

MW 360.44

InChIKey GUJAWFARNNVPNW-SDSDKCQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 4.1333

PSA 77.34

MR 110.296

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.31484

PM7_Total_Energy_ev -4094.46638

PM7_Electronic_Energy_ev -30423.72035

PM7_Dipole_Debye 24.53766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -4.251

PM7_COSMO_Area_square_ang 413.77

PM7_COSMO_Volue_cubic_ang 445.13

PM7_Electron_Affinity_ev 4.251

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 5.873

PM7_Global_Hardness_ev 2.9365

PM7_Global_Softness_ev 0.34054146092286736

PM7_Chemical_Potential_ev -7.1875

PM7_Electronigativity_ev 7.1875

PM7_Back_Donation_Energy_ev -0.734125

PM7_Electrophilicity_ev 8.7962125404393

OPENEYE_Name 4-amino-~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]benzamide

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=O)c3ccc(cc3)N

Canonical_SMILES O=C(c1ccc(cc1)N)N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C

InChI 1/C21H21N5O/c1-25-13-14-26(2)20(25)12-7-16-3-5-17(6-4-16)15-23-24-21(27)18-8-10-19(22)11-9-18/h3-15H,1-2H3,(H2,22,27)/p+1/fC21H22N5O/h24H,22H2/q+1

InChI_3D 1S/C21H22N5O/c1-25-13-14-26(2)20(25)12-7-16-3-5-17(6-4-16)15-23-24-21(27)18-8-10-19(22)11-9-18/h3-15H,22H2,1-2H3,(H,24,27)/b12-7+,23-15+

AuxInfo 1/6/N:20,21,1,2,3,4,16,5,6,7,8,18,9,10,17,11,12,13,14,15,19,25,22,26,23,24,27/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;;s11;s12;s15w16;s13;;;w17;s9s15s20;s10d15s21;s14;s19s22;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;8.8173,7.0215,0;9.3512,5.3707,0;9.7737,7.3309,0;10.3076,5.6801,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;8.6109,6.043,0;10.5237,6.6617,0;1.3131,.9519,0;2.4738,2.2375,0;6.2895,3.4717,0;2.2646,1.2597,0;7.6594,5.7352,0;1.5883,-.8097,0;.4992,2.5426,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;11.4752,6.9695,0;7.4502,4.7574,0;6.9172,6.4054,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;8.4457,7.356,0;9.2459,4.8819,0;9.8768,7.8201,0;10.6778,5.3439,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;6.6607,3.1367,0;2.6357,.9246,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;11.5798,7.4584,0;11.8463,6.6344,0;7.8213,4.4223,0;

Duplicates CHEMBL104034_m1;CHEMBL1179909

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.sdf

Formula	C₂₁H₂₂N₅O
MW	360.44
InChIKey	GUJAWFARNNVPNW-SDSDKCQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	4.1333
PSA	77.34
MR	110.296
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.31484
PM7_Total_Energy_ev	-4094.46638
PM7_Electronic_Energy_ev	-30423.72035
PM7_Dipole_Debye	24.53766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-4.251
PM7_COSMO_Area_square_ang	413.77
PM7_COSMO_Volue_cubic_ang	445.13
PM7_Electron_Affinity_ev	4.251
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	5.873
PM7_Global_Hardness_ev	2.9365
PM7_Global_Softness_ev	0.34054146092286736
PM7_Chemical_Potential_ev	-7.1875
PM7_Electronigativity_ev	7.1875
PM7_Back_Donation_Energy_ev	-0.734125
PM7_Electrophilicity_ev	8.7962125404393
OPENEYE_Name	4-amino-~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]benzamide
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=O)c3ccc(cc3)N
Canonical_SMILES	O=C(c1ccc(cc1)N)N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C
InChI	1/C21H21N5O/c1-25-13-14-26(2)20(25)12-7-16-3-5-17(6-4-16)15-23-24-21(27)18-8-10-19(22)11-9-18/h3-15H,1-2H3,(H2,22,27)/p+1/fC21H22N5O/h24H,22H2/q+1
InChI_3D	1S/C21H22N5O/c1-25-13-14-26(2)20(25)12-7-16-3-5-17(6-4-16)15-23-24-21(27)18-8-10-19(22)11-9-18/h3-15H,22H2,1-2H3,(H,24,27)/b12-7+,23-15+
AuxInfo	1/6/N:20,21,1,2,3,4,16,5,6,7,8,18,9,10,17,11,12,13,14,15,19,25,22,26,23,24,27/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;;s11;s12;s15w16;s13;;;w17;s9s15s20;s10d15s21;s14;s19s22;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;8.8173,7.0215,0;9.3512,5.3707,0;9.7737,7.3309,0;10.3076,5.6801,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;8.6109,6.043,0;10.5237,6.6617,0;1.3131,.9519,0;2.4738,2.2375,0;6.2895,3.4717,0;2.2646,1.2597,0;7.6594,5.7352,0;1.5883,-.8097,0;.4992,2.5426,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;11.4752,6.9695,0;7.4502,4.7574,0;6.9172,6.4054,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;8.4457,7.356,0;9.2459,4.8819,0;9.8768,7.8201,0;10.6778,5.3439,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;6.6607,3.1367,0;2.6357,.9246,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;11.5798,7.4584,0;11.8463,6.6344,0;7.8213,4.4223,0;
Duplicates	CHEMBL104034_m1;CHEMBL1179909
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104034_m1.sdf