CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105916_p0_t0 (6173)

Formula C₁₉H₁₅BrFN₅OS

MW 460.32

InChIKey CAGLBGYLRFBUID-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.0217

PSA 102.49

MR 115.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.34844

PM7_Total_Energy_ev -4625.08134

PM7_Electronic_Energy_ev -38343.05866

PM7_Dipole_Debye 3.90046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 363.43

PM7_COSMO_Volue_cubic_ang 462.5

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.1364265928906776

OPENEYE_Name 1-(5-bromo-2-pyridyl)-3-[2-(6-fluoro-4-oxo-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]isothiourea

SMILES c1cc2c(c(c1)F)n(c(=O)c3n2ccc3)CCN=C(Nc4ccc(cn4)Br)S

Canonical_SMILES S/C(=NCCn1c(=O)c2cccn2c2c1c(F)ccc2)/Nc1ccc(cn1)Br

InChI 1/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)/f/h24,28H

InChI_3D 1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)

AuxInfo 1/1/N:1,2,4,3,6,5,7,18,9,19,8,13,12,10,14,15,11,16,17,28,26,21,20,24,22,23,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOFSBrHHHHHHHHHHHHHHH/rB:;d1;s1;;s2;d5;;d2;s3;d10;d4s11;s5d8;d6;s7;s14;;;s18;s8d15;w17s18;s9s10s14;s11s16s19;s15s17;d16;s12;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s24;s27;/rC:0,1.0056,0;3.817,2.5999,0;.8679,1.5134,0;;3.4661,-7.0043,0;4.224,1.6775,0;2.6001,-6.5041,0;4.3382,-5.5042,0;2.814,2.4976,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;4.3351,-6.5094,0;3.4726,1.0054,0;2.6032,-5.4989,0;3.4748,.0022,0;1.7374,-3.9988,0;2.6036,-2.4989,0;2.6037,-1.4989,0;3.4723,-4.9939,0;2.6034,-3.4989,0;2.6012,1.5124,0;2.6038,-.4989,0;1.7372,-4.9988,0;4.341,-.4975,0;.8676,-1.4978,0;.8714,-3.4987,0;5.1989,-7.0133,0;-.4337,1.2543,0;4.0684,3.0321,0;.8679,2.0134,0;-.4327,-.2506,0;3.4646,-7.5043,0;4.7127,1.5719,0;2.1667,-6.7534,0;4.7727,-5.2568,0;2.4806,2.8702,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.3042,-5.2487,0;.8715,-2.9987,0;

Duplicates CHEMBL105916_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.sdf

Formula	C₁₉H₁₅BrFN₅OS
MW	460.32
InChIKey	CAGLBGYLRFBUID-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.0217
PSA	102.49
MR	115.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.34844
PM7_Total_Energy_ev	-4625.08134
PM7_Electronic_Energy_ev	-38343.05866
PM7_Dipole_Debye	3.90046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	363.43
PM7_COSMO_Volue_cubic_ang	462.5
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.1364265928906776
OPENEYE_Name	1-(5-bromo-2-pyridyl)-3-[2-(6-fluoro-4-oxo-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]isothiourea
SMILES	c1cc2c(c(c1)F)n(c(=O)c3n2ccc3)CCN=C(Nc4ccc(cn4)Br)S
Canonical_SMILES	S/C(=NCCn1c(=O)c2cccn2c2c1c(F)ccc2)/Nc1ccc(cn1)Br
InChI	1/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)/f/h24,28H
InChI_3D	1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
AuxInfo	1/1/N:1,2,4,3,6,5,7,18,9,19,8,13,12,10,14,15,11,16,17,28,26,21,20,24,22,23,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOFSBrHHHHHHHHHHHHHHH/rB:;d1;s1;;s2;d5;;d2;s3;d10;d4s11;s5d8;d6;s7;s14;;;s18;s8d15;w17s18;s9s10s14;s11s16s19;s15s17;d16;s12;s17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s24;s27;/rC:0,1.0056,0;3.817,2.5999,0;.8679,1.5134,0;;3.4661,-7.0043,0;4.224,1.6775,0;2.6001,-6.5041,0;4.3382,-5.5042,0;2.814,2.4976,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4978,0;4.3351,-6.5094,0;3.4726,1.0054,0;2.6032,-5.4989,0;3.4748,.0022,0;1.7374,-3.9988,0;2.6036,-2.4989,0;2.6037,-1.4989,0;3.4723,-4.9939,0;2.6034,-3.4989,0;2.6012,1.5124,0;2.6038,-.4989,0;1.7372,-4.9988,0;4.341,-.4975,0;.8676,-1.4978,0;.8714,-3.4987,0;5.1989,-7.0133,0;-.4337,1.2543,0;4.0684,3.0321,0;.8679,2.0134,0;-.4327,-.2506,0;3.4646,-7.5043,0;4.7127,1.5719,0;2.1667,-6.7534,0;4.7727,-5.2568,0;2.4806,2.8702,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.1037,-1.4988,0;3.1037,-1.499,0;1.3042,-5.2487,0;.8715,-2.9987,0;
Duplicates	CHEMBL105916_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105916_p0_t0.sdf