CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108421_p0 (9004)

Formula C₂₁H₁₈BrClN₄OS

MW 489.82

InChIKey IBBJIYNHPADRCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.6502

PSA 69.09

MR 130.302

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.55146

PM7_Total_Energy_ev -4527.12475

PM7_Electronic_Energy_ev -38245.14116

PM7_Dipole_Debye 2.06608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 406.5

PM7_COSMO_Volue_cubic_ang 489.9

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 3.077592876806607

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

SMILES c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)CN4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1

InChI 1/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2

InChI_3D 1S/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2

AuxInfo 1/0/N:1,4,2,3,5,8,6,7,19,20,17,18,21,9,12,10,11,14,15,13,16,29,28,22,25,23,24,26,27/E:(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSClBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;s14;s10d16;s11s17s18;s13s14s16;s19s20s21;d13;s15s16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;.0051,1.0096,0;7.2755,-6.2451,0;6.6102,-6.9917,0;.8671,-.5065,0;.8772,1.5129,0;6.9672,-5.2938,0;5.6265,-6.7848,0;1.744,-.0048,0;1.7499,1.0008,0;5.9835,-5.087,0;5.3082,-5.8314,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;4.6966,-3.9297,0;6.3469,-3.3949,0;4.3868,-2.9736,0;6.0371,-2.4388,0;4.7472,-1.2721,0;2.6189,1.5014,0;5.6752,-4.1357,0;3.4868,-.0107,0;5.0555,-2.2234,0;2.6004,-1.5099,0;4.4402,1.2993,0;4.3296,-5.6257,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7648,-6.348,0;6.7664,-7.4666,0;.8649,-1.0065,0;.879,2.0129,0;7.3015,-4.922,0;5.2938,-7.1581,0;4.6797,-4.4294,0;4.2015,-3.9994,0;6.7888,-3.1609,0;6.6538,-3.7897,0;3.9456,-3.2088,0;4.0777,-2.5805,0;6.0568,-1.9391,0;6.5324,-2.3705,0;5.2228,-1.1179,0;4.2715,-1.4262,0;

Duplicates CHEMBL108421_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.sdf

Formula	C₂₁H₁₈BrClN₄OS
MW	489.82
InChIKey	IBBJIYNHPADRCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.6502
PSA	69.09
MR	130.302
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.55146
PM7_Total_Energy_ev	-4527.12475
PM7_Electronic_Energy_ev	-38245.14116
PM7_Dipole_Debye	2.06608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	406.5
PM7_COSMO_Volue_cubic_ang	489.9
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	3.077592876806607
OPENEYE_Name	2-bromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one
SMILES	c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)CN4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1
InChI	1/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2
InChI_3D	1S/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2
AuxInfo	1/0/N:1,4,2,3,5,8,6,7,19,20,17,18,21,9,12,10,11,14,15,13,16,29,28,22,25,23,24,26,27/E:(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSClBrHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;s14;s10d16;s11s17s18;s13s14s16;s19s20s21;d13;s15s16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;.0051,1.0096,0;7.2755,-6.2451,0;6.6102,-6.9917,0;.8671,-.5065,0;.8772,1.5129,0;6.9672,-5.2938,0;5.6265,-6.7848,0;1.744,-.0048,0;1.7499,1.0008,0;5.9835,-5.087,0;5.3082,-5.8314,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;4.6966,-3.9297,0;6.3469,-3.3949,0;4.3868,-2.9736,0;6.0371,-2.4388,0;4.7472,-1.2721,0;2.6189,1.5014,0;5.6752,-4.1357,0;3.4868,-.0107,0;5.0555,-2.2234,0;2.6004,-1.5099,0;4.4402,1.2993,0;4.3296,-5.6257,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7648,-6.348,0;6.7664,-7.4666,0;.8649,-1.0065,0;.879,2.0129,0;7.3015,-4.922,0;5.2938,-7.1581,0;4.6797,-4.4294,0;4.2015,-3.9994,0;6.7888,-3.1609,0;6.6538,-3.7897,0;3.9456,-3.2088,0;4.0777,-2.5805,0;6.0568,-1.9391,0;6.5324,-2.3705,0;5.2228,-1.1179,0;4.2715,-1.4262,0;
Duplicates	CHEMBL108421_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p0.sdf