CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194705_t1 (2537337)

Formula C₂₆H₂₄IN₇O

MW 577.43

InChIKey GLNUXZRHJTUSOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 6.1315

PSA 79.1

MR 147.821

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.22015

PM7_Total_Energy_ev -5335.40461

PM7_Electronic_Energy_ev -49989.13822

PM7_Dipole_Debye 1.94477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 479.91

PM7_COSMO_Volue_cubic_ang 591.68

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 3.044020241142395

OPENEYE_Name 4-[(~{E})-(3-iodophenyl)methylazo]-6-morpholino-~{N},~{N}-diphenyl-1,3,5-triazin-2-amine

SMILES c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)N=NCc4cccc(c4)I)N5CCOCC5

Canonical_SMILES Ic1cccc(c1)C/N=N/c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCOCC1

InChI 1/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18H,14-17,19H2

InChI_3D 1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18H,14-17,19H2/b32-28+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,23,24,25,26,14,22,15,18,16,17,20,19,21,35,30,27,29,28,32,31,33,34/E:(1,2)(3,4,5,6)(10,11,12,13)(14,15)(16,17)(22,23)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;;s15;;;s23;s24;d19s20;s19d21;d20s21;s22;s19s23s24;s20w30;s16s17s21;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.6136,4.2578,0;5.2051,-1.0154,0;3.4796,3.7578,0;1.7446,3.7629,0;4.3391,-1.5154,0;5.211,-.0154,0;2.6032,-6.504,0;2.5989,-5.504,0;3.4767,2.7526,0;1.7417,2.7577,0;3.47,-1.0103,0;4.3419,.4897,0;1.7334,-7.0079,0;.8637,-5.5066,0;1.7335,-5.0027,0;2.6077,2.2474,0;3.467,-.0051,0;.8593,-6.5117,0;;.8675,-1.5027,0;1.735,0,0;1.7335,-4.0027,0;-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4924,0;-1.7396,1.9975,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;1.7335,-3.0027,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;-.006,-7.013,0;2.6151,4.7578,0;5.6374,-1.2667,0;3.913,4.0071,0;1.3127,4.0148,0;4.3383,-2.0154,0;5.6451,.2327,0;3.0369,-6.7527,0;3.0315,-5.2533,0;3.9097,2.5026,0;1.3072,2.5103,0;3.037,-1.2603,0;4.3449,.9897,0;1.7356,-7.5079,0;.4311,-5.2559,0;1.2335,-4.0027,0;2.2335,-4.0027,0;-1.4073,-.3891,0;-2.0505,-.3919,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0217,0;-3.0956,.5758,0;-2.0606,2.3808,0;-1.4185,2.3808,0;

Duplicates CHEMBL5194705_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.sdf

Formula	C₂₆H₂₄IN₇O
MW	577.43
InChIKey	GLNUXZRHJTUSOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	6.1315
PSA	79.1
MR	147.821
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.22015
PM7_Total_Energy_ev	-5335.40461
PM7_Electronic_Energy_ev	-49989.13822
PM7_Dipole_Debye	1.94477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	479.91
PM7_COSMO_Volue_cubic_ang	591.68
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	3.044020241142395
OPENEYE_Name	4-[(~{E})-(3-iodophenyl)methylazo]-6-morpholino-~{N},~{N}-diphenyl-1,3,5-triazin-2-amine
SMILES	c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)N=NCc4cccc(c4)I)N5CCOCC5
Canonical_SMILES	Ic1cccc(c1)C/N=N/c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCOCC1
InChI	1/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18H,14-17,19H2
InChI_3D	1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18H,14-17,19H2/b32-28+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,23,24,25,26,14,22,15,18,16,17,20,19,21,35,30,27,29,28,32,31,33,34/E:(1,2)(3,4,5,6)(10,11,12,13)(14,15)(16,17)(22,23)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;;s15;;;s23;s24;d19s20;s19d21;d20s21;s22;s19s23s24;s20w30;s16s17s21;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.6136,4.2578,0;5.2051,-1.0154,0;3.4796,3.7578,0;1.7446,3.7629,0;4.3391,-1.5154,0;5.211,-.0154,0;2.6032,-6.504,0;2.5989,-5.504,0;3.4767,2.7526,0;1.7417,2.7577,0;3.47,-1.0103,0;4.3419,.4897,0;1.7334,-7.0079,0;.8637,-5.5066,0;1.7335,-5.0027,0;2.6077,2.2474,0;3.467,-.0051,0;.8593,-6.5117,0;;.8675,-1.5027,0;1.735,0,0;1.7335,-4.0027,0;-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4924,0;-1.7396,1.9975,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;1.7335,-3.0027,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;-.006,-7.013,0;2.6151,4.7578,0;5.6374,-1.2667,0;3.913,4.0071,0;1.3127,4.0148,0;4.3383,-2.0154,0;5.6451,.2327,0;3.0369,-6.7527,0;3.0315,-5.2533,0;3.9097,2.5026,0;1.3072,2.5103,0;3.037,-1.2603,0;4.3449,.9897,0;1.7356,-7.5079,0;.4311,-5.2559,0;1.2335,-4.0027,0;2.2335,-4.0027,0;-1.4073,-.3891,0;-2.0505,-.3919,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0217,0;-3.0956,.5758,0;-2.0606,2.3808,0;-1.4185,2.3808,0;
Duplicates	CHEMBL5194705_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t1.sdf