CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104585_m2_p0_t1 (4765)

Formula C₂₁H₂₈N₆

MW 364.49

InChIKey HLBUSDYESXANJU-QBOOPCQVNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.8519

PSA 70.46

MR 112.652

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 442.70715

PM7_Total_Energy_ev -4058.10146

PM7_Electronic_Energy_ev -33669.86259

PM7_Dipole_Debye 2.35623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.678

PM7_LUMO_Energy_ev -7.199

PM7_COSMO_Area_square_ang 429.34

PM7_COSMO_Volue_cubic_ang 466.83

PM7_Electron_Affinity_ev 7.199

PM7_Ionization_Energy_ev 14.678

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -10.9385

PM7_Electronigativity_ev 10.9385

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 15.998232684850915

OPENEYE_Name (~{Z})-ethyl-[ethylamino-[(~{E})-[4-[(3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]methylazo]methylene]ammonium

SMILES c1ccc2c(c1)n(c[n+]2C)Cc3ccc(cc3)CN=NC(=[NH+]CC)NCC

Canonical_SMILES CCN/C(=[NH]/CC)/N=N/Cc1ccc(cc1)Cn1cn(c2c1cccc2)C

InChI 1/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,23)/q+1/p+1/fC21H28N6/h22-23H/q+2

InChI_3D 1S/C21H28N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-13,16,22-23H,4-5,14-15H2,1-3H3/b22-21-,25-24+

AuxInfo 1/1/N:15,16,17,20,21,2,1,8,7,3,4,5,6,18,19,9,10,11,13,12,14,26,27,23,22,25,24/E:(1,2)(4,5)(10,11)(12,13)(22,23)/F:m/E:m/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;;;;s10;s11;s15;s16;s14;s18w22;s9s12s19;d9s13s17;s14s20;w14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:;0,-1.0058,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9332,4.1251,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.1913,7.7214,0;1.5658,8.0488,0;5.7875,9.8313,0;3.0028,-2.2695,0;4.2423,5.0761,0;3.0029,1.262,0;2.544,8.2567,0;5.4785,8.8803,0;3.8822,6.7703,0;4.5513,6.0272,0;2.6938,.311,0;2.6938,-1.3184,0;3.5222,8.4645,0;5.1694,7.9293,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;1.4619,8.5379,0;1.6698,7.5597,0;1.0768,7.9449,0;5.312,9.9859,0;6.263,9.6768,0;5.942,10.3069,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.7667,5.2306,0;4.7178,4.9216,0;3.4784,1.1075,0;2.5273,1.4166,0;2.6479,7.7676,0;2.4401,8.7457,0;5.954,8.7258,0;5.0029,9.0348,0;3.6767,8.9401,0;5.504,7.5577,0;

Duplicates CHEMBL104585_m2_p0_t1;CHEMBL104585_m2_p7_t1;CHEMBL1626702_p0_t1;CHEMBL1626702_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.sdf

Formula	C₂₁H₂₈N₆
MW	364.49
InChIKey	HLBUSDYESXANJU-QBOOPCQVNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.8519
PSA	70.46
MR	112.652
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	442.70715
PM7_Total_Energy_ev	-4058.10146
PM7_Electronic_Energy_ev	-33669.86259
PM7_Dipole_Debye	2.35623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.678
PM7_LUMO_Energy_ev	-7.199
PM7_COSMO_Area_square_ang	429.34
PM7_COSMO_Volue_cubic_ang	466.83
PM7_Electron_Affinity_ev	7.199
PM7_Ionization_Energy_ev	14.678
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-10.9385
PM7_Electronigativity_ev	10.9385
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	15.998232684850915
OPENEYE_Name	(~{Z})-ethyl-[ethylamino-[(~{E})-[4-[(3-methylbenzimidazol-3-ium-1-yl)methyl]phenyl]methylazo]methylene]ammonium
SMILES	c1ccc2c(c1)n(c[n+]2C)Cc3ccc(cc3)CN=NC(=[NH+]CC)NCC
Canonical_SMILES	CCN/C(=[NH]/CC)/N=N/Cc1ccc(cc1)Cn1cn(c2c1cccc2)C
InChI	1/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-13,16H,4-5,14-15H2,1-3H3,(H,22,23)/q+1/p+1/fC21H28N6/h22-23H/q+2
InChI_3D	1S/C21H28N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-13,16,22-23H,4-5,14-15H2,1-3H3/b22-21-,25-24+
AuxInfo	1/1/N:15,16,17,20,21,2,1,8,7,3,4,5,6,18,19,9,10,11,13,12,14,26,27,23,22,25,24/E:(1,2)(4,5)(10,11)(12,13)(22,23)/F:m/E:m/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;;;;s10;s11;s15;s16;s14;s18w22;s9s12s19;d9s13s17;s14s20;w14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:;0,-1.0058,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9332,4.1251,0;3.3119,2.2131,0;1.736,0,0;1.736,-1.0071,0;4.1913,7.7214,0;1.5658,8.0488,0;5.7875,9.8313,0;3.0028,-2.2695,0;4.2423,5.0761,0;3.0029,1.262,0;2.544,8.2567,0;5.4785,8.8803,0;3.8822,6.7703,0;4.5513,6.0272,0;2.6938,.311,0;2.6938,-1.3184,0;3.5222,8.4645,0;5.1694,7.9293,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;1.4619,8.5379,0;1.6698,7.5597,0;1.0768,7.9449,0;5.312,9.9859,0;6.263,9.6768,0;5.942,10.3069,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;3.7667,5.2306,0;4.7178,4.9216,0;3.4784,1.1075,0;2.5273,1.4166,0;2.6479,7.7676,0;2.4401,8.7457,0;5.954,8.7258,0;5.0029,9.0348,0;3.6767,8.9401,0;5.504,7.5577,0;
Duplicates	CHEMBL104585_m2_p0_t1;CHEMBL104585_m2_p7_t1;CHEMBL1626702_p0_t1;CHEMBL1626702_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t1.sdf