CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196485_t1 (2539277)

Formula C₂₂H₁₃BrN₇O₅

MW 535.29

InChIKey BAJPNKQNGZFLDJ-IIZGYBIRNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.82

logP 5.5396

PSA 172.12

MR 126.189

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.29641

PM7_Total_Energy_ev -5874.94812

PM7_Electronic_Energy_ev -50035.9498

PM7_Dipole_Debye 17.76128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.954

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 433.03

PM7_COSMO_Volue_cubic_ang 523.28

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 5.954

PM7_Energy_Gap_ev 4.95

PM7_Global_Hardness_ev 2.475

PM7_Global_Softness_ev 0.40404040404040403

PM7_Chemical_Potential_ev -3.479

PM7_Electronigativity_ev 3.479

PM7_Back_Donation_Energy_ev -0.61875

PM7_Electrophilicity_ev 2.445139595959596

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

SMILES c1cc(c(cc1c2ccc(o2)CN=Nc3c(nc4c(n3)non4)Nc5ccc(cc5)Br)C(=O)[O-])O

Canonical_SMILES Brc1ccc(cc1)Nc1nc2nonc2nc1/N=N/Cc1ccc(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/h1-9,31H,10H2,(H,32,33)(H,25,26,29)/p-1/fC22H13BrN7O5/h25H/q-1

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/h1-9,31H,10H2,(H,32,33)(H,25,26,29)/b28-24+

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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-BrHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s4d11;s5d6;d7s10;d8;;s17;;s19;s16;s11;s17d19;s18d20;d17;d18;s21;s12s19;s20w27;d22;s15s16;s25s26;s13;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s28;s33;/rC:-5.7557,-4.5619,0;-1.7393,1.9924,0;-.0043,1.9975,0;-6.7557,-4.4601,0;-1.7423,2.9976,0;-.0073,3.0027,0;-3.6779,-4.7165,0;-2.6989,-4.5056,0;-5.5799,-2.8359,0;-5.1729,-3.7493,0;-6.5799,-2.734,0;-.8704,1.4975,0;-7.1729,-3.5456,0;-.8762,3.5079,0;-4.178,-3.8507,0;-2.5946,-3.5094,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7292,-3.0082,0;-6.9869,-1.8206,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-.8675,.4975,0;-.8653,-1.507,0;-6.3993,-1.0114,0;-3.5133,-3.1031,0;3.2858,-.5036,0;-8.1678,-3.4443,0;-7.9815,-1.7163,0;-.8791,4.5079,0;-5.5502,-5.0178,0;-2.1713,1.7406,0;.429,1.7481,0;-7.0471,-4.8664,0;-2.1767,3.2451,0;.4258,3.2527,0;-3.8806,-5.1736,0;-2.3268,-4.8395,0;-5.2867,-2.4309,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-1.2998,.2462,0;-8.4604,-3.8497,0;

Duplicates CHEMBL5196485_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.sdf

Formula	C₂₂H₁₃BrN₇O₅
MW	535.29
InChIKey	BAJPNKQNGZFLDJ-IIZGYBIRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.82
logP	5.5396
PSA	172.12
MR	126.189
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.29641
PM7_Total_Energy_ev	-5874.94812
PM7_Electronic_Energy_ev	-50035.9498
PM7_Dipole_Debye	17.76128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.954
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	433.03
PM7_COSMO_Volue_cubic_ang	523.28
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	5.954
PM7_Energy_Gap_ev	4.95
PM7_Global_Hardness_ev	2.475
PM7_Global_Softness_ev	0.40404040404040403
PM7_Chemical_Potential_ev	-3.479
PM7_Electronigativity_ev	3.479
PM7_Back_Donation_Energy_ev	-0.61875
PM7_Electrophilicity_ev	2.445139595959596
OPENEYE_Name	5-[5-[[(~{E})-[6-(4-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]azo]methyl]-2-furyl]-2-hydroxy-benzoate
SMILES	c1cc(c(cc1c2ccc(o2)CN=Nc3c(nc4c(n3)non4)Nc5ccc(cc5)Br)C(=O)[O-])O
Canonical_SMILES	Brc1ccc(cc1)Nc1nc2nonc2nc1/N=N/Cc1ccc(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/h1-9,31H,10H2,(H,32,33)(H,25,26,29)/p-1/fC22H13BrN7O5/h25H/q-1
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/h1-9,31H,10H2,(H,32,33)(H,25,26,29)/b28-24+
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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOO-BrHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;;s1d9;s9;s2d3;s4d11;s5d6;d7s10;d8;;s17;;s19;s16;s11;s17d19;s18d20;d17;d18;s21;s12s19;s20w27;d22;s15s16;s25s26;s13;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s28;s33;/rC:-5.7557,-4.5619,0;-1.7393,1.9924,0;-.0043,1.9975,0;-6.7557,-4.4601,0;-1.7423,2.9976,0;-.0073,3.0027,0;-3.6779,-4.7165,0;-2.6989,-4.5056,0;-5.5799,-2.8359,0;-5.1729,-3.7493,0;-6.5799,-2.734,0;-.8704,1.4975,0;-7.1729,-3.5456,0;-.8762,3.5079,0;-4.178,-3.8507,0;-2.5946,-3.5094,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;-1.7292,-3.0082,0;-6.9869,-1.8206,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-.8675,.4975,0;-.8653,-1.507,0;-6.3993,-1.0114,0;-3.5133,-3.1031,0;3.2858,-.5036,0;-8.1678,-3.4443,0;-7.9815,-1.7163,0;-.8791,4.5079,0;-5.5502,-5.0178,0;-2.1713,1.7406,0;.429,1.7481,0;-7.0471,-4.8664,0;-2.1767,3.2451,0;.4258,3.2527,0;-3.8806,-5.1736,0;-2.3268,-4.8395,0;-5.2867,-2.4309,0;-1.9799,-2.5756,0;-1.4786,-3.4409,0;-1.2998,.2462,0;-8.4604,-3.8497,0;
Duplicates	CHEMBL5196485_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196485_t1.sdf