CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102561 (2705)

Formula C₃₁H₃₄N₆O₄

MW 554.65

InChIKey TZKBSTDPNIDJAJ-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 6.1033

PSA 133.27

MR 160.693

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.99275

PM7_Total_Energy_ev -6563.75499

PM7_Electronic_Energy_ev -65685.68252

PM7_Dipole_Debye 7.02639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 537.78

PM7_COSMO_Volue_cubic_ang 680.67

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.1422328037605616

OPENEYE_Name 5-[(~{Z})-[4-[1,1-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-propyl]phenyl]azo]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(C)(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N=Nc5ccc(c(c5)C(=O)O)O

Canonical_SMILES O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)CC(c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)(C)C

InChI 1/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/f/h40H

InChI_3D 1S/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/b35-34-

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,21,22,9,23,24,8,29,10,30,18,25,12,14,15,11,13,16,17,20,19,31,32,33,34,35,37,36,40,39,38,41/E:(2,3)(4,5)(6,7)(11,12)(14,15)(40,41)/F:26,27,28,1,2,3,4,5,6,7,21,22,9,23,24,8,29,10,30,18,25,12,14,15,11,13,16,17,20,19,31,32,33,34,35,37,36,40,39,41,38/E:(2,3)(4,5)(6,7)(11,12)(14,15)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s8;s1d2;s10;s3d4;s5d8;s7d13;s6d11;;s11;;;;s21;s22;s21s22;s18;;;s20;s25;s12s27s28s29;s9d10;s13d18;s14;s15w34;s16s18s30;s20s23s24;d19;d20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s40;s41;/rC:6.8099,8.7999,0;5.076,8.7377,0;6.7739,9.8044,0;5.04,9.7423,0;7.5138,13.3384,0;7.4777,14.343,0;.868,.5079,0;5.7799,13.2762,0;;.868,-1.5037,0;5.7439,14.2808,0;5.9608,8.2716,0;1.736,-1.0071,0;5.8888,10.2807,0;6.6646,12.8102,0;1.736,0,0;6.5926,14.8193,0;3.2858,-.5036,0;4.8591,14.7468,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;5.0241,6.4869,0;7.0229,6.5586,0;6.0593,5.5234,0;3.0029,1.262,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.8529,11.2801,0;6.7005,11.8108,0;2.6938,.311,0;5.2476,3.9933,0;4.0131,14.2136,0;6.9785,4.0554,0;6.5568,15.8186,0;4.8203,15.7461,0;7.2513,8.5649,0;4.6526,8.4717,0;7.1984,10.0685,0;4.5976,9.9753,0;7.9551,13.1035,0;7.9023,14.6071,0;.868,1.0079,0;5.3565,13.0103,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.0062,6.9866,0;5.0421,5.9872,0;4.5245,6.469,0;7.0408,6.0589,0;7.0049,7.0583,0;7.5225,6.5765,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;6.9806,16.084,0;4.3779,15.9791,0;

Duplicates CHEMBL102561

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.sdf

Formula	C₃₁H₃₄N₆O₄
MW	554.65
InChIKey	TZKBSTDPNIDJAJ-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	6.1033
PSA	133.27
MR	160.693
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.99275
PM7_Total_Energy_ev	-6563.75499
PM7_Electronic_Energy_ev	-65685.68252
PM7_Dipole_Debye	7.02639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	537.78
PM7_COSMO_Volue_cubic_ang	680.67
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.1422328037605616
OPENEYE_Name	5-[(~{Z})-[4-[1,1-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-3-oxo-propyl]phenyl]azo]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(C)(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N=Nc5ccc(c(c5)C(=O)O)O
Canonical_SMILES	O=C(N1CC[C@H](CC1)Cn1c(C)nc2c1ccnc2)CC(c1ccc(cc1)/N=Nc1ccc(c(c1)C(=O)O)O)(C)C
InChI	1/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/f/h40H
InChI_3D	1S/C31H34N6O4/c1-20-33-26-18-32-13-10-27(26)37(20)19-21-11-14-36(15-12-21)29(39)17-31(2,3)22-4-6-23(7-5-22)34-35-24-8-9-28(38)25(16-24)30(40)41/h4-10,13,16,18,21,38H,11-12,14-15,17,19H2,1-3H3,(H,40,41)/b35-34-
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,21,22,9,23,24,8,29,10,30,18,25,12,14,15,11,13,16,17,20,19,31,32,33,34,35,37,36,40,39,38,41/E:(2,3)(4,5)(6,7)(11,12)(14,15)(40,41)/F:26,27,28,1,2,3,4,5,6,7,21,22,9,23,24,8,29,10,30,18,25,12,14,15,11,13,16,17,20,19,31,32,33,34,35,37,36,40,39,41,38/E:(2,3)(4,5)(6,7)(11,12)(14,15)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s8;s1d2;s10;s3d4;s5d8;s7d13;s6d11;;s11;;;;s21;s22;s21s22;s18;;;s20;s25;s12s27s28s29;s9d10;s13d18;s14;s15w34;s16s18s30;s20s23s24;d19;d20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s40;s41;/rC:6.8099,8.7999,0;5.076,8.7377,0;6.7739,9.8044,0;5.04,9.7423,0;7.5138,13.3384,0;7.4777,14.343,0;.868,.5079,0;5.7799,13.2762,0;;.868,-1.5037,0;5.7439,14.2808,0;5.9608,8.2716,0;1.736,-1.0071,0;5.8888,10.2807,0;6.6646,12.8102,0;1.736,0,0;6.5926,14.8193,0;3.2858,-.5036,0;4.8591,14.7468,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;5.0241,6.4869,0;7.0229,6.5586,0;6.0593,5.5234,0;3.0029,1.262,0;6.0235,6.5227,0;0,-1.0058,0;2.6938,-1.3184,0;5.8529,11.2801,0;6.7005,11.8108,0;2.6938,.311,0;5.2476,3.9933,0;4.0131,14.2136,0;6.9785,4.0554,0;6.5568,15.8186,0;4.8203,15.7461,0;7.2513,8.5649,0;4.6526,8.4717,0;7.1984,10.0685,0;4.5976,9.9753,0;7.9551,13.1035,0;7.9023,14.6071,0;.868,1.0079,0;5.3565,13.0103,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.0062,6.9866,0;5.0421,5.9872,0;4.5245,6.469,0;7.0408,6.0589,0;7.0049,7.0583,0;7.5225,6.5765,0;6.559,5.5413,0;5.5597,5.5055,0;3.4784,1.1075,0;2.5273,1.4166,0;6.9806,16.084,0;4.3779,15.9791,0;
Duplicates	CHEMBL102561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102561.sdf