CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104188_p7 (4332)

Formula C₂₂H₂₂BrN₄O₂S

MW 486.41

InChIKey ZNRUMNDOENIQQE-JAQABXLNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.2196

PSA 79.52

MR 132.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.2029

PM7_Total_Energy_ev -4726.06452

PM7_Electronic_Energy_ev -42007.17401

PM7_Dipole_Debye 2.92315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -4.283

PM7_COSMO_Area_square_ang 414.81

PM7_COSMO_Volue_cubic_ang 504.47

PM7_Electron_Affinity_ev 4.283

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 6.479

PM7_Global_Hardness_ev 3.2395

PM7_Global_Softness_ev 0.3086896125945362

PM7_Chemical_Potential_ev -7.5225

PM7_Electronigativity_ev 7.5225

PM7_Back_Donation_Energy_ev -0.809875

PM7_Electrophilicity_ev 8.734064863404846

OPENEYE_Name 2-bromo-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one

SMILES c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)C[NH+]4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1

InChI 1/C22H21BrN4O2S/c1-29-19-9-5-4-8-17(19)26-12-10-25(11-13-26)14-18-20(23)30-22-24-16-7-3-2-6-15(16)21(28)27(18)22/h2-9H,10-14H2,1H3/p+1/fC22H22BrN4O2S/h25H/q+1

InChI_3D 1S/C22H21BrN4O2S/c1-29-19-9-5-4-8-17(19)26-12-10-25(11-13-26)14-18-20(23)30-22-24-16-7-3-2-6-15(16)21(28)27(18)22/h2-9H,10-14H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,10,11,14,12,15,13,16,30,23,26,24,25,27,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;;s14;s10d16;s11s17s18;s13s14s16;s19s20s22;d13;s12s21;s15s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;/rC:;.0051,1.0096,0;9.5756,-4.5824,0;9.5478,-5.582,0;.8671,-.5065,0;.8772,1.5129,0;8.7269,-4.0535,0;8.6622,-6.0576,0;1.744,-.0048,0;1.7499,1.0008,0;7.8413,-4.5291,0;7.8045,-5.5335,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;6.1116,-4.4731,0;7.0292,-3.0008,0;5.2586,-3.9414,0;6.1762,-2.4692,0;6.8927,-7.0061,0;4.7472,-1.2721,0;2.6189,1.5014,0;6.9927,-4.0001,0;3.4868,-.0107,0;5.2867,-2.9369,0;2.6004,-1.5099,0;6.9235,-6.0066,0;4.4402,1.2993,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;10.0162,-4.3459,0;9.9733,-5.8446,0;.8649,-1.0065,0;.879,2.0129,0;8.7431,-3.5538,0;8.6483,-6.5574,0;6.4206,-4.8661,0;5.7778,-4.8453,0;7.2164,-2.5372,0;7.5182,-3.1051,0;5.0727,-4.4056,0;4.769,-3.8399,0;5.8694,-2.0743,0;6.511,-2.0978,0;7.3924,-7.0215,0;6.3929,-6.9907,0;6.8773,-7.5059,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.7918,-3.008,0;

Duplicates CHEMBL104188_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.sdf

Formula	C₂₂H₂₂BrN₄O₂S
MW	486.41
InChIKey	ZNRUMNDOENIQQE-JAQABXLNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.2196
PSA	79.52
MR	132.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.2029
PM7_Total_Energy_ev	-4726.06452
PM7_Electronic_Energy_ev	-42007.17401
PM7_Dipole_Debye	2.92315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-4.283
PM7_COSMO_Area_square_ang	414.81
PM7_COSMO_Volue_cubic_ang	504.47
PM7_Electron_Affinity_ev	4.283
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	6.479
PM7_Global_Hardness_ev	3.2395
PM7_Global_Softness_ev	0.3086896125945362
PM7_Chemical_Potential_ev	-7.5225
PM7_Electronigativity_ev	7.5225
PM7_Back_Donation_Energy_ev	-0.809875
PM7_Electrophilicity_ev	8.734064863404846
OPENEYE_Name	2-bromo-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one
SMILES	c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)C[NH+]4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1
InChI	1/C22H21BrN4O2S/c1-29-19-9-5-4-8-17(19)26-12-10-25(11-13-26)14-18-20(23)30-22-24-16-7-3-2-6-15(16)21(28)27(18)22/h2-9H,10-14H2,1H3/p+1/fC22H22BrN4O2S/h25H/q+1
InChI_3D	1S/C22H21BrN4O2S/c1-29-19-9-5-4-8-17(19)26-12-10-25(11-13-26)14-18-20(23)30-22-24-16-7-3-2-6-15(16)21(28)27(18)22/h2-9H,10-14H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,10,11,14,12,15,13,16,30,23,26,24,25,27,28,29/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;;s14;s10d16;s11s17s18;s13s14s16;s19s20s22;d13;s12s21;s15s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;/rC:;.0051,1.0096,0;9.5756,-4.5824,0;9.5478,-5.582,0;.8671,-.5065,0;.8772,1.5129,0;8.7269,-4.0535,0;8.6622,-6.0576,0;1.744,-.0048,0;1.7499,1.0008,0;7.8413,-4.5291,0;7.8045,-5.5335,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;6.1116,-4.4731,0;7.0292,-3.0008,0;5.2586,-3.9414,0;6.1762,-2.4692,0;6.8927,-7.0061,0;4.7472,-1.2721,0;2.6189,1.5014,0;6.9927,-4.0001,0;3.4868,-.0107,0;5.2867,-2.9369,0;2.6004,-1.5099,0;6.9235,-6.0066,0;4.4402,1.2993,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;10.0162,-4.3459,0;9.9733,-5.8446,0;.8649,-1.0065,0;.879,2.0129,0;8.7431,-3.5538,0;8.6483,-6.5574,0;6.4206,-4.8661,0;5.7778,-4.8453,0;7.2164,-2.5372,0;7.5182,-3.1051,0;5.0727,-4.4056,0;4.769,-3.8399,0;5.8694,-2.0743,0;6.511,-2.0978,0;7.3924,-7.0215,0;6.3929,-6.9907,0;6.8773,-7.5059,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.7918,-3.008,0;
Duplicates	CHEMBL104188_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p7.sdf