CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196485_t0 (2539276)

Formula C₂₂H₁₄BrN₇O₅

MW 536.3

InChIKey UQADKMXSTHQOPG-FQDWWMAMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 4.7747

PSA 171.79

MR 128.8

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.14502

PM7_Total_Energy_ev -5886.19869

PM7_Electronic_Energy_ev -46718.70911

PM7_Dipole_Debye 8.79852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -2.571

PM7_COSMO_Area_square_ang 481.68

PM7_COSMO_Volue_cubic_ang 531.17

PM7_Electron_Affinity_ev 2.571

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 6.236

PM7_Global_Hardness_ev 3.118

PM7_Global_Softness_ev 0.3207184092366902

PM7_Chemical_Potential_ev -5.689

PM7_Electronigativity_ev 5.689

PM7_Back_Donation_Energy_ev -0.7795

PM7_Electrophilicity_ev 5.18998091725465

OPENEYE_Name 5-[5-[(~{E})-[[6-(4-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazono]methyl]-2-furyl]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1c2ccc(o2)C=NNc3c(nc4c(n3)non4)Nc5ccc(cc5)Br)C(=O)O)O

Canonical_SMILES Brc1ccc(cc1)Nc1nc2nonc2nc1N/N=C/c1ccc(o1)c1ccc(c(c1)C(=O)O)O

InChI 1/C22H14BrN7O5/c23-12-2-4-13(5-3-12)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-14-6-8-17(34-14)11-1-7-16(31)15(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30)/f/h25,28,32H

InChI_3D 1S/C22H14BrN7O5/c23-12-2-4-13(5-3-12)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-14-6-8-17(34-14)11-1-7-16(31)15(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30)/b24-10+

AuxInfo 1/1/N:1,5,6,2,3,8,4,7,9,21,10,14,12,16,11,13,15,19,20,17,18,22,35,27,28,23,24,29,25,26,33,30,34,31,32/E:(2,3)(4,5)(32,33)/F:1,5,6,2,3,8,4,7,9,21,10,14,12,16,11,13,15,19,20,17,18,22,35,27,28,23,24,29,25,26,33,34,30,31,32/E:(2,3)(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOBrHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s4d11;s5d6;d7s10;d8;;s17;;s19;s16;s11;s17d19;s18d20;d17;d18;w21;s12s19;s20s27;d22;s15s16;s25s26;s13;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s28;s29;s33;s34;/rC:-5.9562,1.2007,0;-1.7393,1.9924,0;-.0043,1.9975,0;-6.368,2.1177,0;-1.7423,2.9976,0;-.0073,3.0027,0;-5.0511,-.676,0;-4.3789,-1.4184,0;-4.3734,1.9115,0;-4.961,1.1023,0;-4.7852,2.8285,0;-.8704,1.4975,0;-5.7846,2.9362,0;-.8762,3.5079,0;-4.5513,.19,0;-3.4641,-1.0107,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-2.5974,-1.5094,0;-4.1977,3.6377,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-1.732,-1.0082,0;-.8675,.4975,0;-.8653,-1.507,0;-3.2031,3.5334,0;-3.5715,-.0118,0;3.2858,-.5036,0;-6.1943,3.8485,0;-4.6047,4.5511,0;-.8791,4.5079,0;-6.2482,.7949,0;-2.1713,1.7406,0;.429,1.7481,0;-6.8655,2.1669,0;-2.1767,3.2451,0;.4258,3.2527,0;-5.5483,-.729,0;-4.4821,-1.9076,0;-3.8761,1.8601,0;-2.5967,-2.0094,0;-1.2998,.2462,0;-.8646,-2.007,0;-6.6917,3.8991,0;-4.3109,4.9557,0;

Duplicates CHEMBL5196485_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.sdf

Formula	C₂₂H₁₄BrN₇O₅
MW	536.3
InChIKey	UQADKMXSTHQOPG-FQDWWMAMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	4.7747
PSA	171.79
MR	128.8
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.14502
PM7_Total_Energy_ev	-5886.19869
PM7_Electronic_Energy_ev	-46718.70911
PM7_Dipole_Debye	8.79852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-2.571
PM7_COSMO_Area_square_ang	481.68
PM7_COSMO_Volue_cubic_ang	531.17
PM7_Electron_Affinity_ev	2.571
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	6.236
PM7_Global_Hardness_ev	3.118
PM7_Global_Softness_ev	0.3207184092366902
PM7_Chemical_Potential_ev	-5.689
PM7_Electronigativity_ev	5.689
PM7_Back_Donation_Energy_ev	-0.7795
PM7_Electrophilicity_ev	5.18998091725465
OPENEYE_Name	5-[5-[(~{E})-[[6-(4-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazono]methyl]-2-furyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1c2ccc(o2)C=NNc3c(nc4c(n3)non4)Nc5ccc(cc5)Br)C(=O)O)O
Canonical_SMILES	Brc1ccc(cc1)Nc1nc2nonc2nc1N/N=C/c1ccc(o1)c1ccc(c(c1)C(=O)O)O
InChI	1/C22H14BrN7O5/c23-12-2-4-13(5-3-12)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-14-6-8-17(34-14)11-1-7-16(31)15(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30)/f/h25,28,32H
InChI_3D	1S/C22H14BrN7O5/c23-12-2-4-13(5-3-12)25-18-19(27-21-20(26-18)29-35-30-21)28-24-10-14-6-8-17(34-14)11-1-7-16(31)15(9-11)22(32)33/h1-10,31H,(H,32,33)(H,25,26,29)(H,27,28,30)/b24-10+
AuxInfo	1/1/N:1,5,6,2,3,8,4,7,9,21,10,14,12,16,11,13,15,19,20,17,18,22,35,27,28,23,24,29,25,26,33,30,34,31,32/E:(2,3)(4,5)(32,33)/F:1,5,6,2,3,8,4,7,9,21,10,14,12,16,11,13,15,19,20,17,18,22,35,27,28,23,24,29,25,26,33,34,30,31,32/E:(2,3)(4,5)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOBrHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s4d11;s5d6;d7s10;d8;;s17;;s19;s16;s11;s17d19;s18d20;d17;d18;w21;s12s19;s20s27;d22;s15s16;s25s26;s13;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s28;s29;s33;s34;/rC:-5.9562,1.2007,0;-1.7393,1.9924,0;-.0043,1.9975,0;-6.368,2.1177,0;-1.7423,2.9976,0;-.0073,3.0027,0;-5.0511,-.676,0;-4.3789,-1.4184,0;-4.3734,1.9115,0;-4.961,1.1023,0;-4.7852,2.8285,0;-.8704,1.4975,0;-5.7846,2.9362,0;-.8762,3.5079,0;-4.5513,.19,0;-3.4641,-1.0107,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-2.5974,-1.5094,0;-4.1977,3.6377,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-1.732,-1.0082,0;-.8675,.4975,0;-.8653,-1.507,0;-3.2031,3.5334,0;-3.5715,-.0118,0;3.2858,-.5036,0;-6.1943,3.8485,0;-4.6047,4.5511,0;-.8791,4.5079,0;-6.2482,.7949,0;-2.1713,1.7406,0;.429,1.7481,0;-6.8655,2.1669,0;-2.1767,3.2451,0;.4258,3.2527,0;-5.5483,-.729,0;-4.4821,-1.9076,0;-3.8761,1.8601,0;-2.5967,-2.0094,0;-1.2998,.2462,0;-.8646,-2.007,0;-6.6917,3.8991,0;-4.3109,4.9557,0;
Duplicates	CHEMBL5196485_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t0.sdf