CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188098 (2530038)

Formula C₄₈H₄₄Br₂IN₅O₃

MW 1025.62

InChIKey CBWWMQNIPUHBAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.63

logP 16.0479

PSA 99.21

MR 260.005

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.57437

PM7_Total_Energy_ev -8970.36283

PM7_Electronic_Energy_ev -118634.30932

PM7_Dipole_Debye 3.58645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 681.47

PM7_COSMO_Volue_cubic_ang 1059.57

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 3.057407505285412

OPENEYE_Name (3~{E})-3-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-5-iodo-1-[11-[[1-[(~{E})-[4-[(~{E})-phenylazo]phenyl]azo]-2-naphthyl]oxy]undecyl]indolin-2-one

SMILES c1ccc(cc1)N=Nc2ccc(cc2)N=Nc3c4ccccc4ccc3OCCCCCCCCCCCN5c6ccc(cc6C(=Cc7cc(c(c(c7)Br)O)Br)C5=O)I

Canonical_SMILES Ic1ccc2c(c1)/C(=Cc1cc(Br)c(c(c1)Br)O)/C(=O)N2CCCCCCCCCCCOc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2

InChI 1/C48H44Br2IN5O3/c49-42-30-33(31-43(50)47(42)57)29-41-40-32-35(51)20-25-44(40)56(48(41)58)27-13-6-4-2-1-3-5-7-14-28-59-45-26-19-34-15-11-12-18-39(34)46(45)55-54-38-23-21-37(22-24-38)53-52-36-16-9-8-10-17-36/h8-12,15-26,29-32,57H,1-7,13-14,27-28H2

InChI_3D 1S/C48H44Br2IN5O3/c49-42-30-33(31-43(50)47(42)57)29-41-40-32-35(51)20-25-44(40)56(48(41)58)27-13-6-4-2-1-3-5-7-14-28-59-45-26-19-34-15-11-12-18-39(34)46(45)55-54-38-23-21-37(22-24-38)53-52-36-16-9-8-10-17-36/h8-12,15-26,29-32,57H,1-7,13-14,27-28H2/b41-29+,53-52+,55-54+

AuxInfo 1/0/N:38,39,40,41,42,43,44,1,4,5,2,3,45,46,6,9,10,7,8,17,11,12,13,14,15,16,47,48,37,19,20,18,24,21,34,25,26,27,22,23,35,32,33,29,30,28,31,36,57,58,59,49,50,51,52,53,55,54,56/E:(9,10)(16,17)(21,22)(23,24)(30,31)(42,43)(49,50)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOBrBrIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;;d8;d15;;;;d6s8;d7s21;s18;d19s20;d9s10;s11d12;s13d14;s22;s15d23;s16d28;;s19d31;d20s31;s17d18;s23;s35;s24w35;;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s25;s26w49;s27;s28w51;s29s36s47;d36;s31;s30s48;s32;s33;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s55;/rC:2.9603,21.7703,0;10.6353,14.5137,0;9.9621,15.2609,0;2.6462,20.8209,0;3.9384,21.9787,0;10.3237,13.5629,0;8.9774,15.0572,0;9.0347,12.4002,0;3.317,20.0722,0;4.6092,21.2301,0;5.0113,16.8838,0;6.3034,18.0417,0;5.6821,16.1352,0;6.9742,17.2931,0;.868,1.5138,0;8.0522,12.1895,0;0,1.0058,0;.868,-.4978,0;5.3848,-.8853,0;5.0265,-2.5831,0;9.3447,13.351,0;8.6725,14.099,0;1.736,-.0012,0;4.7145,-1.6275,0;4.3019,20.2731,0;5.3253,17.8333,0;6.667,16.336,0;7.6904,13.8962,0;1.736,1.0058,0;7.38,12.9375,0;6.6758,-2.0446,0;6.3638,-1.089,0;6.0087,-2.7965,0;;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.5478,7.0233,0;4.2388,6.0722,0;4.8568,7.9743,0;3.9298,5.1211,0;5.1658,8.9254,0;3.6208,4.1701,0;5.4748,9.8764,0;3.3118,3.219,0;5.7839,10.8275,0;3.0028,2.268,0;6.0929,11.7786,0;4.9693,19.5283,0;4.658,18.578,0;7.3343,15.5913,0;7.023,14.641,0;2.6938,1.3169,0;4.2858,.5024,0;7.6548,-2.2483,0;6.4019,12.7296,0;7.0308,-.344,0;6.3191,-3.7471,0;-.8653,-.5013,0;2.6266,22.1427,0;11.1245,14.6171,0;10.1179,15.736,0;2.1568,20.7188,0;4.0933,22.4541,0;10.6585,13.1915,0;8.6428,15.4287,0;9.3694,12.0287,0;3.16,19.5975,0;5.0982,21.3343,0;4.5218,16.7818,0;6.4584,18.5171,0;5.5251,15.6605,0;7.4633,17.3973,0;.868,2.0138,0;7.8979,11.7139,0;-.4337,1.2545,0;.8677,-.9978,0;5.2296,-.41,0;4.6913,-2.9541,0;2.6682,-1.6351,0;4.0723,7.1778,0;5.0234,6.8688,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3813,8.1288,0;5.3324,7.8198,0;4.4054,4.9666,0;3.4543,5.2756,0;4.6903,9.0799,0;5.6414,8.7709,0;4.0963,4.0156,0;3.1453,4.3246,0;4.9993,10.0309,0;5.9504,9.7219,0;3.7873,3.0645,0;2.8363,3.3735,0;5.3083,10.982,0;6.2594,10.673,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6173,11.9331,0;6.5684,11.6241,0;7.8114,-2.7231,0;

Duplicates CHEMBL5188098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.sdf

Formula	C₄₈H₄₄Br₂IN₅O₃
MW	1025.62
InChIKey	CBWWMQNIPUHBAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.63
logP	16.0479
PSA	99.21
MR	260.005
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.57437
PM7_Total_Energy_ev	-8970.36283
PM7_Electronic_Energy_ev	-118634.30932
PM7_Dipole_Debye	3.58645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	681.47
PM7_COSMO_Volue_cubic_ang	1059.57
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	3.057407505285412
OPENEYE_Name	(3~{E})-3-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-5-iodo-1-[11-[[1-[(~{E})-[4-[(~{E})-phenylazo]phenyl]azo]-2-naphthyl]oxy]undecyl]indolin-2-one
SMILES	c1ccc(cc1)N=Nc2ccc(cc2)N=Nc3c4ccccc4ccc3OCCCCCCCCCCCN5c6ccc(cc6C(=Cc7cc(c(c(c7)Br)O)Br)C5=O)I
Canonical_SMILES	Ic1ccc2c(c1)/C(=Cc1cc(Br)c(c(c1)Br)O)/C(=O)N2CCCCCCCCCCCOc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2
InChI	1/C48H44Br2IN5O3/c49-42-30-33(31-43(50)47(42)57)29-41-40-32-35(51)20-25-44(40)56(48(41)58)27-13-6-4-2-1-3-5-7-14-28-59-45-26-19-34-15-11-12-18-39(34)46(45)55-54-38-23-21-37(22-24-38)53-52-36-16-9-8-10-17-36/h8-12,15-26,29-32,57H,1-7,13-14,27-28H2
InChI_3D	1S/C48H44Br2IN5O3/c49-42-30-33(31-43(50)47(42)57)29-41-40-32-35(51)20-25-44(40)56(48(41)58)27-13-6-4-2-1-3-5-7-14-28-59-45-26-19-34-15-11-12-18-39(34)46(45)55-54-38-23-21-37(22-24-38)53-52-36-16-9-8-10-17-36/h8-12,15-26,29-32,57H,1-7,13-14,27-28H2/b41-29+,53-52+,55-54+
AuxInfo	1/0/N:38,39,40,41,42,43,44,1,4,5,2,3,45,46,6,9,10,7,8,17,11,12,13,14,15,16,47,48,37,19,20,18,24,21,34,25,26,27,22,23,35,32,33,29,30,28,31,36,57,58,59,49,50,51,52,53,55,54,56/E:(9,10)(16,17)(21,22)(23,24)(30,31)(42,43)(49,50)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOBrBrIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;;d8;d15;;;;d6s8;d7s21;s18;d19s20;d9s10;s11d12;s13d14;s22;s15d23;s16d28;;s19d31;d20s31;s17d18;s23;s35;s24w35;;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s25;s26w49;s27;s28w51;s29s36s47;d36;s31;s30s48;s32;s33;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s55;/rC:2.9603,21.7703,0;10.6353,14.5137,0;9.9621,15.2609,0;2.6462,20.8209,0;3.9384,21.9787,0;10.3237,13.5629,0;8.9774,15.0572,0;9.0347,12.4002,0;3.317,20.0722,0;4.6092,21.2301,0;5.0113,16.8838,0;6.3034,18.0417,0;5.6821,16.1352,0;6.9742,17.2931,0;.868,1.5138,0;8.0522,12.1895,0;0,1.0058,0;.868,-.4978,0;5.3848,-.8853,0;5.0265,-2.5831,0;9.3447,13.351,0;8.6725,14.099,0;1.736,-.0012,0;4.7145,-1.6275,0;4.3019,20.2731,0;5.3253,17.8333,0;6.667,16.336,0;7.6904,13.8962,0;1.736,1.0058,0;7.38,12.9375,0;6.6758,-2.0446,0;6.3638,-1.089,0;6.0087,-2.7965,0;;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.5478,7.0233,0;4.2388,6.0722,0;4.8568,7.9743,0;3.9298,5.1211,0;5.1658,8.9254,0;3.6208,4.1701,0;5.4748,9.8764,0;3.3118,3.219,0;5.7839,10.8275,0;3.0028,2.268,0;6.0929,11.7786,0;4.9693,19.5283,0;4.658,18.578,0;7.3343,15.5913,0;7.023,14.641,0;2.6938,1.3169,0;4.2858,.5024,0;7.6548,-2.2483,0;6.4019,12.7296,0;7.0308,-.344,0;6.3191,-3.7471,0;-.8653,-.5013,0;2.6266,22.1427,0;11.1245,14.6171,0;10.1179,15.736,0;2.1568,20.7188,0;4.0933,22.4541,0;10.6585,13.1915,0;8.6428,15.4287,0;9.3694,12.0287,0;3.16,19.5975,0;5.0982,21.3343,0;4.5218,16.7818,0;6.4584,18.5171,0;5.5251,15.6605,0;7.4633,17.3973,0;.868,2.0138,0;7.8979,11.7139,0;-.4337,1.2545,0;.8677,-.9978,0;5.2296,-.41,0;4.6913,-2.9541,0;2.6682,-1.6351,0;4.0723,7.1778,0;5.0234,6.8688,0;4.7144,5.9177,0;3.7633,6.2267,0;4.3813,8.1288,0;5.3324,7.8198,0;4.4054,4.9666,0;3.4543,5.2756,0;4.6903,9.0799,0;5.6414,8.7709,0;4.0963,4.0156,0;3.1453,4.3246,0;4.9993,10.0309,0;5.9504,9.7219,0;3.7873,3.0645,0;2.8363,3.3735,0;5.3083,10.982,0;6.2594,10.673,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6173,11.9331,0;6.5684,11.6241,0;7.8114,-2.7231,0;
Duplicates	CHEMBL5188098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188098.sdf