CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195824 (2538561)

Formula C₂₄H₁₉BrN₄O₂S

MW 507.4

InChIKey GUFVQENZSGHOHZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 5.0899

PSA 101.65

MR 132.515

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.06017

PM7_Total_Energy_ev -4937.51032

PM7_Electronic_Energy_ev -45117.12994

PM7_Dipole_Debye 4.46912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 414.21

PM7_COSMO_Volue_cubic_ang 534.03

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.49209375

OPENEYE_Name ~{N}-[(~{E})-(4-bromophenyl)methyleneamino]-2-[3-(o-tolyl)-4-oxo-quinazolin-2-yl]sulfanyl-acetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NN=Cc3ccc(cc3)Br)c4ccccc4C

Canonical_SMILES O=C(CSc1nc2ccccc2c(=O)n1c1ccccc1C)N/N=C/c1ccc(cc1)Br

InChI 1/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b26-14+

AuxInfo 1/1/N:23,2,1,3,4,8,5,9,10,6,7,11,12,21,24,15,14,18,13,16,17,22,19,20,32,26,25,28,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s4;d6;s7;d5;s6d7;d8;d9s13;d10s15;s11d12;s13;;s14;;s15;s22;s16d20;w21;s17s19s20;s22s26;d19;d22;s20s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s28;/rC:;6.7313,-1.8781,0;0,1.0056,0;5.8666,-2.3806,0;.8679,-.4977,0;1.7381,7.0049,0;3.4731,7.0054,0;6.7342,-.8781,0;.8679,1.5135,0;4.9961,-1.8779,0;1.7378,8.0101,0;3.4728,8.0106,0;1.7371,0,0;2.6058,6.5076,0;5.8637,-.3755,0;1.7358,1.0056,0;4.9903,-.8728,0;2.6051,8.518,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6061,5.5076,0;4.3387,3.5082,0;5.8668,.6245,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4723,5.0079,0;3.4748,.0023,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;4.3394,1.5082,0;2.6048,9.518,0;-.4326,-.2506,0;7.1643,-2.1282,0;-.4337,1.2543,0;5.8673,-2.8806,0;.8677,-.9977,0;1.3055,6.7541,0;3.9058,6.7549,0;7.1676,-.6288,0;.8679,2.0135,0;4.5638,-2.1292,0;1.304,8.2586,0;3.9065,8.2595,0;2.1731,5.2575,0;5.3668,.6261,0;6.3668,.623,0;5.8683,1.1245,0;4.8391,2.5083,0;3.8391,2.508,0;3.0396,3.7578,0;

Duplicates CHEMBL5195824

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.sdf

Formula	C₂₄H₁₉BrN₄O₂S
MW	507.4
InChIKey	GUFVQENZSGHOHZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	5.0899
PSA	101.65
MR	132.515
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.06017
PM7_Total_Energy_ev	-4937.51032
PM7_Electronic_Energy_ev	-45117.12994
PM7_Dipole_Debye	4.46912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	414.21
PM7_COSMO_Volue_cubic_ang	534.03
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.49209375
OPENEYE_Name	~{N}-[(~{E})-(4-bromophenyl)methyleneamino]-2-[3-(o-tolyl)-4-oxo-quinazolin-2-yl]sulfanyl-acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NN=Cc3ccc(cc3)Br)c4ccccc4C
Canonical_SMILES	O=C(CSc1nc2ccccc2c(=O)n1c1ccccc1C)N/N=C/c1ccc(cc1)Br
InChI	1/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C24H19BrN4O2S/c1-16-6-2-5-9-21(16)29-23(31)19-7-3-4-8-20(19)27-24(29)32-15-22(30)28-26-14-17-10-12-18(25)13-11-17/h2-14H,15H2,1H3,(H,28,30)/b26-14+
AuxInfo	1/1/N:23,2,1,3,4,8,5,9,10,6,7,11,12,21,24,15,14,18,13,16,17,22,19,20,32,26,25,28,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s4;d6;s7;d5;s6d7;d8;d9s13;d10s15;s11d12;s13;;s14;;s15;s22;s16d20;w21;s17s19s20;s22s26;d19;d22;s20s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s23;s24;s24;s28;/rC:;6.7313,-1.8781,0;0,1.0056,0;5.8666,-2.3806,0;.8679,-.4977,0;1.7381,7.0049,0;3.4731,7.0054,0;6.7342,-.8781,0;.8679,1.5135,0;4.9961,-1.8779,0;1.7378,8.0101,0;3.4728,8.0106,0;1.7371,0,0;2.6058,6.5076,0;5.8637,-.3755,0;1.7358,1.0056,0;4.9903,-.8728,0;2.6051,8.518,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6061,5.5076,0;4.3387,3.5082,0;5.8668,.6245,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4723,5.0079,0;3.4748,.0023,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;4.3394,1.5082,0;2.6048,9.518,0;-.4326,-.2506,0;7.1643,-2.1282,0;-.4337,1.2543,0;5.8673,-2.8806,0;.8677,-.9977,0;1.3055,6.7541,0;3.9058,6.7549,0;7.1676,-.6288,0;.8679,2.0135,0;4.5638,-2.1292,0;1.304,8.2586,0;3.9065,8.2595,0;2.1731,5.2575,0;5.3668,.6261,0;6.3668,.623,0;5.8683,1.1245,0;4.8391,2.5083,0;3.8391,2.508,0;3.0396,3.7578,0;
Duplicates	CHEMBL5195824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195824.sdf