CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186220 (2528054)

Formula C₁₉H₁₆BrN₅O₂

MW 426.27

InChIKey OQVALLCHUNTQGJ-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 17.42082

PM7_Total_Energy_ev -4293.08097

PM7_Electronic_Energy_ev -35304.06027

PM7_Dipole_Debye 3.90558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 354.48

PM7_COSMO_Volue_cubic_ang 424.99

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 3.8439662751441834

OPENEYE_Name 2-amino-8-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

SMILES c1cc2c(c(c1)Br)nc3c(n2)c(c(n3c4c(ccc(c4C)O)C)N)C(=O)N

Canonical_SMILES Oc1ccc(c(c1C)n1c(N)c(c2c1nc1c(Br)cccc1n2)C(=O)N)C

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

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

AuxInfo 1/1/N:18,19,1,5,3,2,4,7,8,14,9,13,6,11,10,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;;s3;s6;d9;d7s8;s4d8;d5s11;s10;d6;s6;s7;s8;s9d10;s11d15;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;0,-1.0057,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;4.9709,-2.9844,0;4.6052,-4.6896,0;.8679,-1.5035,0;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;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;.8676,-2.5035,0;-.4337,.2487,0;6.7509,-4.2466,0;.8679,1.0078,0;5.7462,-5.3666,0;-.4327,-1.2563,0;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;3.5827,1.9013,0;4.2264,2.4806,0;4.0919,-5.9089,0;

Duplicates CHEMBL5186220

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.sdf

Formula	C₁₉H₁₆BrN₅O₂
MW	426.27
InChIKey	OQVALLCHUNTQGJ-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	17.42082
PM7_Total_Energy_ev	-4293.08097
PM7_Electronic_Energy_ev	-35304.06027
PM7_Dipole_Debye	3.90558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	354.48
PM7_COSMO_Volue_cubic_ang	424.99
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	3.8439662751441834
OPENEYE_Name	2-amino-8-bromo-1-(3-hydroxy-2,6-dimethyl-phenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILES	c1cc2c(c(c1)Br)nc3c(n2)c(c(n3c4c(ccc(c4C)O)C)N)C(=O)N
Canonical_SMILES	Oc1ccc(c(c1C)n1c(N)c(c2c1nc1c(Br)cccc1n2)C(=O)N)C
InChI	1/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)24-14-10(20)4-3-5-11(14)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)/f/h22H2
InChI_3D	1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)24-14-10(20)4-3-5-11(14)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
AuxInfo	1/1/N:18,19,1,5,3,2,4,7,8,14,9,13,6,11,10,12,16,17,15,27,23,24,20,21,22,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;;s3;s6;d9;d7s8;s4d8;d5s11;s10;d6;s6;s7;s8;s9d10;s11d15;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;0,-1.0057,0;4.4313,.3108,0;5.9487,-3.1941,0;4.2991,-3.7322,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;4.9709,-2.9844,0;4.6052,-4.6896,0;.8679,-1.5035,0;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;4.0718,2.0051,0;5.7189,1.4693,0;3.9368,-5.4335,0;.8676,-2.5035,0;-.4337,.2487,0;6.7509,-4.2466,0;.8679,1.0078,0;5.7462,-5.3666,0;-.4327,-1.2563,0;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;3.5827,1.9013,0;4.2264,2.4806,0;4.0919,-5.9089,0;
Duplicates	CHEMBL5186220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186220.sdf