CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104188_p0 (4331)

Formula C₂₂H₂₁BrN₄O₂S

MW 485.4

InChIKey ZNRUMNDOENIQQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.0054

PSA 78.32

MR 131.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.19816

PM7_Total_Energy_ev -4718.33474

PM7_Electronic_Energy_ev -41095.04605

PM7_Dipole_Debye 2.35612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.036

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 413.82

PM7_COSMO_Volue_cubic_ang 500.56

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.036

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 3.000815245571079

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

SMILES c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)CN4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CCN(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

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

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHH/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;/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;3.662,-6.3703,0;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;4.3296,-5.6257,0;4.4402,1.2993,0;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;4.0343,-6.704,0;3.2897,-6.0365,0;3.3283,-6.7426,0;5.2228,-1.1179,0;4.2715,-1.4262,0;

Duplicates CHEMBL104188_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.sdf

Formula	C₂₂H₂₁BrN₄O₂S
MW	485.4
InChIKey	ZNRUMNDOENIQQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.0054
PSA	78.32
MR	131.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.19816
PM7_Total_Energy_ev	-4718.33474
PM7_Electronic_Energy_ev	-41095.04605
PM7_Dipole_Debye	2.35612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.036
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	413.82
PM7_COSMO_Volue_cubic_ang	500.56
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.036
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	3.000815245571079
OPENEYE_Name	2-bromo-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one
SMILES	c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)CN4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CCN(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
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
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHH/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;/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;3.662,-6.3703,0;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;4.3296,-5.6257,0;4.4402,1.2993,0;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;4.0343,-6.704,0;3.2897,-6.0365,0;3.3283,-6.7426,0;5.2228,-1.1179,0;4.2715,-1.4262,0;
Duplicates	CHEMBL104188_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104188_p0.sdf