CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107586 (8097)

Formula C₁₇H₁₃BrN₆O

MW 397.23

InChIKey JMYCUZLCGKVQJT-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.3305

PSA 83.35

MR 99.7161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.73194

PM7_Total_Energy_ev -3895.98769

PM7_Electronic_Energy_ev -28017.67846

PM7_Dipole_Debye 4.87115

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 360.61

PM7_COSMO_Volue_cubic_ang 389.83

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 2.726934894098841

OPENEYE_Name 1-(5-bromo-2-pyridyl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)urea

SMILES c1ccc2c(c1)nc(c3n2ccc3)NNC(=O)Nc4ccc(cn4)Br

Canonical_SMILES O=C(Nc1ccc(cn1)Br)NNc1nc2ccccc2n2c1ccc2

InChI 1/C17H13BrN6O/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)/f/h21-23H

InChI_3D 1S/C17H13BrN6O/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,10,9,13,11,12,14,15,16,17,25,18,19,21,22,23,20,24/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;d6;;d3;d4;d5s11;s6d9;d7;s8;s14;;s9d15;s11d16;s10s12s14;s15s17;s16;s17s22;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;/rC:;0,1.0056,0;3.817,2.5999,0;.8679,-.4978,0;.8679,1.5134,0;6.9376,-5.0019,0;4.224,1.6775,0;6.0714,-4.5021,0;7.809,-3.5015,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;7.8064,-4.5067,0;3.4726,1.0054,0;6.074,-3.4969,0;3.4748,.0022,0;5.2075,-1.9972,0;6.9429,-2.9915,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2078,-2.9972,0;4.341,-.4975,0;4.3413,-1.4975,0;6.0734,-1.4969,0;8.6704,-5.0102,0;-.4327,-.2506,0;-.4337,1.2543,0;4.0684,3.0321,0;.8677,-.9978,0;.8679,2.0134,0;6.9363,-5.5019,0;4.7127,1.5719,0;5.6381,-4.7516,0;8.2434,-3.2539,0;2.4806,2.8702,0;4.7749,-3.2474,0;4.7739,-.2474,0;3.9084,-1.7477,0;

Duplicates CHEMBL107586

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.sdf

Formula	C₁₇H₁₃BrN₆O
MW	397.23
InChIKey	JMYCUZLCGKVQJT-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.3305
PSA	83.35
MR	99.7161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.73194
PM7_Total_Energy_ev	-3895.98769
PM7_Electronic_Energy_ev	-28017.67846
PM7_Dipole_Debye	4.87115
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	360.61
PM7_COSMO_Volue_cubic_ang	389.83
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	2.726934894098841
OPENEYE_Name	1-(5-bromo-2-pyridyl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)urea
SMILES	c1ccc2c(c1)nc(c3n2ccc3)NNC(=O)Nc4ccc(cn4)Br
Canonical_SMILES	O=C(Nc1ccc(cn1)Br)NNc1nc2ccccc2n2c1ccc2
InChI	1/C17H13BrN6O/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)/f/h21-23H
InChI_3D	1S/C17H13BrN6O/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,10,9,13,11,12,14,15,16,17,25,18,19,21,22,23,20,24/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;d6;;d3;d4;d5s11;s6d9;d7;s8;s14;;s9d15;s11d16;s10s12s14;s15s17;s16;s17s22;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;/rC:;0,1.0056,0;3.817,2.5999,0;.8679,-.4978,0;.8679,1.5134,0;6.9376,-5.0019,0;4.224,1.6775,0;6.0714,-4.5021,0;7.809,-3.5015,0;2.814,2.4976,0;1.7371,0,0;1.7358,1.0056,0;7.8064,-4.5067,0;3.4726,1.0054,0;6.074,-3.4969,0;3.4748,.0022,0;5.2075,-1.9972,0;6.9429,-2.9915,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2078,-2.9972,0;4.341,-.4975,0;4.3413,-1.4975,0;6.0734,-1.4969,0;8.6704,-5.0102,0;-.4327,-.2506,0;-.4337,1.2543,0;4.0684,3.0321,0;.8677,-.9978,0;.8679,2.0134,0;6.9363,-5.5019,0;4.7127,1.5719,0;5.6381,-4.7516,0;8.2434,-3.2539,0;2.4806,2.8702,0;4.7749,-3.2474,0;4.7739,-.2474,0;3.9084,-1.7477,0;
Duplicates	CHEMBL107586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107586.sdf