CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195417 (2538135)

Formula C₁₉H₁₆BrN₅O₂

MW 426.27

InChIKey JJCCADQSMGTNJK-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.6212

PSA 120.05

MR 108.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.02661

PM7_Total_Energy_ev -4293.08752

PM7_Electronic_Energy_ev -34969.87708

PM7_Dipole_Debye 4.86069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 363.27

PM7_COSMO_Volue_cubic_ang 423.11

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 3.8839604591836734

OPENEYE_Name 2-amino-7-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1cc(c(c(c1C)n2c3c(c(c2N)C(=O)N)nc4ccc(cc4n3)Br)C)O

Canonical_SMILES Brc1ccc2c(c1)nc1c(n2)c(c(n1c1c(C)ccc(c1C)O)N)C(=O)N

InChI 1/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-12-7-10(20)4-5-11(12)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)/f/h22H2

InChI_3D 1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-12-7-10(20)4-5-11(12)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)

AuxInfo 1/1/N:18,19,1,4,2,3,5,7,8,14,9,10,13,6,11,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2;s5d9;s6;d7s8;s3d8;s4d5;s11;d6;s6;s7;s8;s9d11;s10d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;s26;/rC:6.2616,-4.1439,0;.8679,.5078,0;5.5898,-4.8917,0;;.8679,-1.5035,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;0,-1.0057,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;5.7189,1.4693,0;4.0718,2.0051,0;3.9368,-5.4335,0;-.8653,-1.5069,0;6.7509,-4.2467,0;.8679,1.0078,0;5.7462,-5.3666,0;-.4337,.2487,0;.8677,-2.0035,0;6.2451,-2.1161,0;6.989,-2.7844,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0533,1.0976,0;5.8735,1.9448,0;4.0919,-5.9089,0;

Duplicates CHEMBL5195417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.sdf

Formula	C₁₉H₁₆BrN₅O₂
MW	426.27
InChIKey	JJCCADQSMGTNJK-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.6212
PSA	120.05
MR	108.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.02661
PM7_Total_Energy_ev	-4293.08752
PM7_Electronic_Energy_ev	-34969.87708
PM7_Dipole_Debye	4.86069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	363.27
PM7_COSMO_Volue_cubic_ang	423.11
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	3.8839604591836734
OPENEYE_Name	2-amino-7-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1cc(c(c(c1C)n2c3c(c(c2N)C(=O)N)nc4ccc(cc4n3)Br)C)O
Canonical_SMILES	Brc1ccc2c(c1)nc1c(n2)c(c(n1c1c(C)ccc(c1C)O)N)C(=O)N
InChI	1/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-12-7-10(20)4-5-11(12)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)/f/h22H2
InChI_3D	1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-12-7-10(20)4-5-11(12)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
AuxInfo	1/1/N:18,19,1,4,2,3,5,7,8,14,9,10,13,6,11,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;;s2;s5d9;s6;d7s8;s3d8;s4d5;s11;d6;s6;s7;s8;s9d11;s10d15;s12s15s16;s16;s17;d17;s13;s14;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s23;s24;s24;s26;/rC:6.2616,-4.1439,0;.8679,.5078,0;5.5898,-4.8917,0;;.8679,-1.5035,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;4.9709,-2.9844,0;4.6052,-4.6896,0;0,-1.0057,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.7406,1.2617,0;6.617,-2.4502,0;3.3214,-3.5225,0;2.6012,.5067,0;2.6037,-1.5046,0;4.4307,-1.3199,0;6.0234,-.505,0;5.7189,1.4693,0;4.0718,2.0051,0;3.9368,-5.4335,0;-.8653,-1.5069,0;6.7509,-4.2467,0;.8679,1.0078,0;5.7462,-5.3666,0;-.4337,.2487,0;.8677,-2.0035,0;6.2451,-2.1161,0;6.989,-2.7844,0;6.9512,-2.0783,0;3.2165,-4.0114,0;3.4262,-3.0336,0;2.8325,-3.4176,0;6.2735,-.0721,0;6.2733,-.9381,0;6.0533,1.0976,0;5.8735,1.9448,0;4.0919,-5.9089,0;
Duplicates	CHEMBL5195417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195417.sdf