CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196006 (2538763)

Formula C₄₇H₄₄N₄O₅

MW 744.89

InChIKey KAXDWJMMXKGQCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 19

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.5

logP 13.7282

PSA 118.34

MR 224.453

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.08896

PM7_Total_Energy_ev -8583.38707

PM7_Electronic_Energy_ev -109177.95404

PM7_Dipole_Debye 7.21119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 621.6

PM7_COSMO_Volue_cubic_ang 943.07

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.1156569613552145

OPENEYE_Name 7-hydroxy-4-phenyl-5-[10-[[1-[(~{E})-[4-[(~{E})-phenylazo]phenyl]azo]-2-naphthyl]oxy]decoxy]chromen-2-one

SMILES c1ccc(cc1)c2c3c(cc(cc3OCCCCCCCCCCOc4ccc5ccccc5c4N=Nc6ccc(cc6)N=Nc7ccccc7)O)oc(=O)c2

Canonical_SMILES Oc1cc(OCCCCCCCCCCOc2ccc3c(c2/N=N/c2ccc(cc2)/N=N/c2ccccc2)cccc3)c2c(c1)oc(=O)cc2c1ccccc1

InChI 1/C47H44N4O5/c52-39-31-43(46-41(34-17-9-7-10-18-34)33-45(53)56-44(46)32-39)55-30-16-6-4-2-1-3-5-15-29-54-42-28-23-35-19-13-14-22-40(35)47(42)51-50-38-26-24-37(25-27-38)49-48-36-20-11-8-12-21-36/h7-14,17-28,31-33,52H,1-6,15-16,29-30H2

InChI_3D 1S/C47H44N4O5/c52-39-31-43(46-41(34-17-9-7-10-18-34)33-45(53)56-44(46)32-39)55-30-16-6-4-2-1-3-5-15-29-54-42-28-23-35-19-13-14-22-40(35)47(42)51-50-38-26-24-37(25-27-38)49-48-36-20-11-8-12-21-36/h7-14,17-28,31-33,52H,1-6,15-16,29-30H2/b49-48+,51-50+

AuxInfo 1/0/N:38,39,40,41,42,43,1,2,5,6,7,8,3,4,44,45,12,13,9,14,15,10,11,16,17,18,19,20,46,47,22,21,35,25,23,27,28,29,33,24,36,32,34,31,37,26,30,48,49,50,51,54,52,55,56,53/E:(9,10)(11,12)(17,18)(20,21)(24,25)(26,27)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;s7;d8;;;d16;s17;d11;;;d9s11;d10s23;d12s13;;d14s15;s16d17;s18d19;s24;d21s26;s20d30;s21d22;s22d26;;s25s26d35;s35;;s38;s38;s39;s40;s41;s42;s43;s44;s45;s27;s28w48;s29;s30w50;d37;s31s37;s33;s32s46;s34s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s54;/rC:2.5923,-4.2636,0;-18.2196,-5.5013,0;-9.5288,-11.5042,0;-10.3994,-11.0007,0;1.7261,-3.7637,0;3.4611,-3.7685,0;-17.3559,-4.9971,0;-18.2206,-6.5013,0;-8.6634,-11.0022,0;-10.4044,-9.9952,0;-7.7933,-9.5001,0;1.7289,-2.7585,0;3.4639,-2.7633,0;-16.4844,-5.4981,0;-17.3491,-7.0023,0;-13.0139,-6.4941,0;-13.8786,-7.9983,0;-12.1425,-6.9951,0;-13.0071,-8.4993,0;-7.791,-8.4952,0;.868,1.5138,0;;-8.6591,-10.0006,0;-9.5303,-9.4981,0;2.5978,-2.2532,0;1.736,-.0012,0;-16.4766,-6.5032,0;-13.8776,-6.9983,0;-12.1347,-8.0002,0;-9.5356,-8.4953,0;1.7374,1.0057,0;-8.6622,-7.9928,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-4.3302,-4.4951,0;-3.4639,-3.9955,0;-5.1965,-4.9946,0;-2.5977,-3.496,0;-6.0628,-5.4942,0;-1.7314,-2.9964,0;-6.9291,-5.9937,0;-.8651,-2.4969,0;-7.7954,-6.4933,0;.0012,-1.9973,0;-15.6096,-7.0016,0;-14.7446,-6.4999,0;-11.2677,-8.4986,0;-10.4026,-7.997,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-8.6617,-6.9928,0;.8675,-1.4978,0;2.5909,-4.7636,0;-18.653,-5.2521,0;-9.5285,-12.0042,0;-10.8319,-11.2516,0;1.2928,-4.0131,0;3.8931,-4.0203,0;-17.3576,-4.4971,0;-18.6535,-6.7515,0;-8.2307,-11.2527,0;-10.8372,-9.7448,0;-7.3605,-9.7505,0;1.2958,-2.5086,0;3.8983,-2.5158,0;-16.0526,-5.246,0;-17.3496,-7.5023,0;-13.0156,-5.9941,0;-14.3115,-8.2485,0;-11.7107,-6.743,0;-13.0077,-8.9993,0;-7.3577,-8.2456,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.58,-4.0619,0;-4.0805,-4.9282,0;-3.2142,-4.4287,0;-3.7137,-3.5624,0;-5.4463,-4.5615,0;-4.9467,-5.4278,0;-2.3479,-3.9291,0;-2.8474,-3.0629,0;-6.3126,-5.061,0;-5.813,-5.9273,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;-7.1789,-5.5606,0;-6.6793,-6.4269,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-8.0452,-6.0601,0;-7.5456,-6.9264,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.2998,1.2518,0;

Duplicates CHEMBL5196006

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.sdf

Formula	C₄₇H₄₄N₄O₅
MW	744.89
InChIKey	KAXDWJMMXKGQCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	19
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.5
logP	13.7282
PSA	118.34
MR	224.453
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.08896
PM7_Total_Energy_ev	-8583.38707
PM7_Electronic_Energy_ev	-109177.95404
PM7_Dipole_Debye	7.21119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	621.6
PM7_COSMO_Volue_cubic_ang	943.07
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.1156569613552145
OPENEYE_Name	7-hydroxy-4-phenyl-5-[10-[[1-[(~{E})-[4-[(~{E})-phenylazo]phenyl]azo]-2-naphthyl]oxy]decoxy]chromen-2-one
SMILES	c1ccc(cc1)c2c3c(cc(cc3OCCCCCCCCCCOc4ccc5ccccc5c4N=Nc6ccc(cc6)N=Nc7ccccc7)O)oc(=O)c2
Canonical_SMILES	Oc1cc(OCCCCCCCCCCOc2ccc3c(c2/N=N/c2ccc(cc2)/N=N/c2ccccc2)cccc3)c2c(c1)oc(=O)cc2c1ccccc1
InChI	1/C47H44N4O5/c52-39-31-43(46-41(34-17-9-7-10-18-34)33-45(53)56-44(46)32-39)55-30-16-6-4-2-1-3-5-15-29-54-42-28-23-35-19-13-14-22-40(35)47(42)51-50-38-26-24-37(25-27-38)49-48-36-20-11-8-12-21-36/h7-14,17-28,31-33,52H,1-6,15-16,29-30H2
InChI_3D	1S/C47H44N4O5/c52-39-31-43(46-41(34-17-9-7-10-18-34)33-45(53)56-44(46)32-39)55-30-16-6-4-2-1-3-5-15-29-54-42-28-23-35-19-13-14-22-40(35)47(42)51-50-38-26-24-37(25-27-38)49-48-36-20-11-8-12-21-36/h7-14,17-28,31-33,52H,1-6,15-16,29-30H2/b49-48+,51-50+
AuxInfo	1/0/N:38,39,40,41,42,43,1,2,5,6,7,8,3,4,44,45,12,13,9,14,15,10,11,16,17,18,19,20,46,47,22,21,35,25,23,27,28,29,33,24,36,32,34,31,37,26,30,48,49,50,51,54,52,55,56,53/E:(9,10)(11,12)(17,18)(20,21)(24,25)(26,27)/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;s7;d8;;;d16;s17;d11;;;d9s11;d10s23;d12s13;;d14s15;s16d17;s18d19;s24;d21s26;s20d30;s21d22;s22d26;;s25s26d35;s35;;s38;s38;s39;s40;s41;s42;s43;s44;s45;s27;s28w48;s29;s30w50;d37;s31s37;s33;s32s46;s34s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s54;/rC:2.5923,-4.2636,0;-18.2196,-5.5013,0;-9.5288,-11.5042,0;-10.3994,-11.0007,0;1.7261,-3.7637,0;3.4611,-3.7685,0;-17.3559,-4.9971,0;-18.2206,-6.5013,0;-8.6634,-11.0022,0;-10.4044,-9.9952,0;-7.7933,-9.5001,0;1.7289,-2.7585,0;3.4639,-2.7633,0;-16.4844,-5.4981,0;-17.3491,-7.0023,0;-13.0139,-6.4941,0;-13.8786,-7.9983,0;-12.1425,-6.9951,0;-13.0071,-8.4993,0;-7.791,-8.4952,0;.868,1.5138,0;;-8.6591,-10.0006,0;-9.5303,-9.4981,0;2.5978,-2.2532,0;1.736,-.0012,0;-16.4766,-6.5032,0;-13.8776,-6.9983,0;-12.1347,-8.0002,0;-9.5356,-8.4953,0;1.7374,1.0057,0;-8.6622,-7.9928,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-4.3302,-4.4951,0;-3.4639,-3.9955,0;-5.1965,-4.9946,0;-2.5977,-3.496,0;-6.0628,-5.4942,0;-1.7314,-2.9964,0;-6.9291,-5.9937,0;-.8651,-2.4969,0;-7.7954,-6.4933,0;.0012,-1.9973,0;-15.6096,-7.0016,0;-14.7446,-6.4999,0;-11.2677,-8.4986,0;-10.4026,-7.997,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-8.6617,-6.9928,0;.8675,-1.4978,0;2.5909,-4.7636,0;-18.653,-5.2521,0;-9.5285,-12.0042,0;-10.8319,-11.2516,0;1.2928,-4.0131,0;3.8931,-4.0203,0;-17.3576,-4.4971,0;-18.6535,-6.7515,0;-8.2307,-11.2527,0;-10.8372,-9.7448,0;-7.3605,-9.7505,0;1.2958,-2.5086,0;3.8983,-2.5158,0;-16.0526,-5.246,0;-17.3496,-7.5023,0;-13.0156,-5.9941,0;-14.3115,-8.2485,0;-11.7107,-6.743,0;-13.0077,-8.9993,0;-7.3577,-8.2456,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.58,-4.0619,0;-4.0805,-4.9282,0;-3.2142,-4.4287,0;-3.7137,-3.5624,0;-5.4463,-4.5615,0;-4.9467,-5.4278,0;-2.3479,-3.9291,0;-2.8474,-3.0629,0;-6.3126,-5.061,0;-5.813,-5.9273,0;-1.4816,-3.4296,0;-1.9812,-2.5633,0;-7.1789,-5.5606,0;-6.6793,-6.4269,0;-.6153,-2.93,0;-1.1149,-2.0638,0;-8.0452,-6.0601,0;-7.5456,-6.9264,0;.251,-2.4305,0;-.2486,-1.5642,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5196006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196006.sdf