CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194705_t0 (2537336)

Formula C₂₆H₂₄IN₇O

MW 577.43

InChIKey JMEJTSRAQUFNOP-OKPOJWAQNA-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 5.3666

PSA 78.77

MR 150.432

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.78705

PM7_Total_Energy_ev -5335.99846

PM7_Electronic_Energy_ev -49659.70515

PM7_Dipole_Debye 3.77272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 484.96

PM7_COSMO_Volue_cubic_ang 592.89

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.8040462427745663

OPENEYE_Name ~{N}4-[(~{E})-(3-iodophenyl)methyleneamino]-6-morpholino-~{N}2,~{N}2-diphenyl-1,3,5-triazine-2,4-diamine

SMILES c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)NN=Cc4cccc(c4)I)N5CCOCC5

Canonical_SMILES Ic1cccc(c1)/C=N/Nc1nc(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/h1-13,18-19H,14-17H2,(H,29,30,31,32)/f/h32H

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/h1-13,18-19H,14-17H2,(H,29,30,31,32)/b28-19+

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;;s15;;;s23;s24;d19s20;s19d21;d20s21;w22;s19s23s24;s20s30;s16s17s21;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/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;-1.7299,-6.0065,0;-.866,-5.5027,0;3.4767,2.7526,0;1.7417,2.7577,0;3.47,-1.0103,0;4.3419,.4897,0;-2.6011,-5.5052,0;-1.7358,-4.0014,0;-.8646,-4.5027,0;2.6077,2.2474,0;3.467,-.0051,0;-2.6085,-4.5001,0;;.8675,-1.5027,0;1.735,0,0;.0015,-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;.0015,-3.0027,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;-3.4753,-4.0013,0;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;-1.7284,-6.5065,0;-.4326,-5.7521,0;3.9097,2.5026,0;1.3072,2.5103,0;3.037,-1.2603,0;4.3449,.9897,0;-3.033,-5.7571,0;-1.7351,-3.5014,0;.4345,-4.2527,0;-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;1.3005,-2.7527,0;

Duplicates CHEMBL5194705_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.sdf

Formula	C₂₆H₂₄IN₇O
MW	577.43
InChIKey	JMEJTSRAQUFNOP-OKPOJWAQNA-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	5.3666
PSA	78.77
MR	150.432
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.78705
PM7_Total_Energy_ev	-5335.99846
PM7_Electronic_Energy_ev	-49659.70515
PM7_Dipole_Debye	3.77272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	484.96
PM7_COSMO_Volue_cubic_ang	592.89
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.8040462427745663
OPENEYE_Name	~{N}4-[(~{E})-(3-iodophenyl)methyleneamino]-6-morpholino-~{N}2,~{N}2-diphenyl-1,3,5-triazine-2,4-diamine
SMILES	c1ccc(cc1)N(c2ccccc2)c3nc(nc(n3)NN=Cc4cccc(c4)I)N5CCOCC5
Canonical_SMILES	Ic1cccc(c1)/C=N/Nc1nc(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/h1-13,18-19H,14-17H2,(H,29,30,31,32)/f/h32H
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/h1-13,18-19H,14-17H2,(H,29,30,31,32)/b28-19+
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;;s15;;;s23;s24;d19s20;s19d21;d20s21;w22;s19s23s24;s20s30;s16s17s21;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;/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;-1.7299,-6.0065,0;-.866,-5.5027,0;3.4767,2.7526,0;1.7417,2.7577,0;3.47,-1.0103,0;4.3419,.4897,0;-2.6011,-5.5052,0;-1.7358,-4.0014,0;-.8646,-4.5027,0;2.6077,2.2474,0;3.467,-.0051,0;-2.6085,-4.5001,0;;.8675,-1.5027,0;1.735,0,0;.0015,-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;.0015,-3.0027,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.6115,1.4975,0;-3.4753,-4.0013,0;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;-1.7284,-6.5065,0;-.4326,-5.7521,0;3.9097,2.5026,0;1.3072,2.5103,0;3.037,-1.2603,0;4.3449,.9897,0;-3.033,-5.7571,0;-1.7351,-3.5014,0;.4345,-4.2527,0;-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;1.3005,-2.7527,0;
Duplicates	CHEMBL5194705_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194705_t0.sdf