CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193745_p0 (2536284)

Formula C₂₁H₂₄BrN₅O₃S

MW 506.42

InChIKey WKWNFOHUYQAHPA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 3.9383

PSA 116.21

MR 126.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.09544

PM7_Total_Energy_ev -5117.41989

PM7_Electronic_Energy_ev -46613.868

PM7_Dipole_Debye 3.0457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 424.57

PM7_COSMO_Volue_cubic_ang 541.2

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.310977378490176

OPENEYE_Name 5-(4-bromophenyl)-~{N}'-butanoyl-6-(morpholinomethyl)imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)CCC)CN4CCOCC4)Br

Canonical_SMILES CCCC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCOCC1

InChI 1/C21H24BrN5O3S/c1-2-3-18(28)24-25-20(29)17-13-31-21-23-16(12-26-8-10-30-11-9-26)19(27(17)21)14-4-6-15(22)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C21H24BrN5O3S/c1-2-3-18(28)24-25-20(29)17-13-31-21-23-16(12-26-8-10-30-11-9-26)19(27(17)21)14-4-6-15(22)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,24,28)(H,25,29)

AuxInfo 1/1/N:18,21,20,1,2,3,4,14,15,16,17,19,10,5,6,8,11,13,7,12,9,31,22,26,25,24,23,28,27,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;;s8;s13;s18s20;s8d9;s7s9s11;s14s15s19;s12;s13s25;d12;d13;s16s17;s9s10;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;5.9614,-6.0098,0;-1,.0045,0;5.353,-4.1046,0;5.6572,-5.0572,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-4.0104,.0182,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;6.4377,-5.8577,0;5.4851,-6.1619,0;6.1135,-6.4861,0;-1.0023,-.4955,0;-.9977,.5045,0;5.8293,-3.9525,0;4.8767,-4.2567,0;5.1809,-5.2093,0;6.1335,-4.9051,0;4.104,-1.6166,0;3.7353,-3.309,0;

Duplicates CHEMBL5193745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.sdf

Formula	C₂₁H₂₄BrN₅O₃S
MW	506.42
InChIKey	WKWNFOHUYQAHPA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	3.9383
PSA	116.21
MR	126.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.09544
PM7_Total_Energy_ev	-5117.41989
PM7_Electronic_Energy_ev	-46613.868
PM7_Dipole_Debye	3.0457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	424.57
PM7_COSMO_Volue_cubic_ang	541.2
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.310977378490176
OPENEYE_Name	5-(4-bromophenyl)-~{N}'-butanoyl-6-(morpholinomethyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)CCC)CN4CCOCC4)Br
Canonical_SMILES	CCCC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCOCC1
InChI	1/C21H24BrN5O3S/c1-2-3-18(28)24-25-20(29)17-13-31-21-23-16(12-26-8-10-30-11-9-26)19(27(17)21)14-4-6-15(22)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C21H24BrN5O3S/c1-2-3-18(28)24-25-20(29)17-13-31-21-23-16(12-26-8-10-30-11-9-26)19(27(17)21)14-4-6-15(22)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,24,28)(H,25,29)
AuxInfo	1/1/N:18,21,20,1,2,3,4,14,15,16,17,19,10,5,6,8,11,13,7,12,9,31,22,26,25,24,23,28,27,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;;s8;s13;s18s20;s8d9;s7s9s11;s14s15s19;s12;s13s25;d12;d13;s16s17;s9s10;s6;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;5.9614,-6.0098,0;-1,.0045,0;5.353,-4.1046,0;5.6572,-5.0572,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-4.0104,.0182,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;6.4377,-5.8577,0;5.4851,-6.1619,0;6.1135,-6.4861,0;-1.0023,-.4955,0;-.9977,.5045,0;5.8293,-3.9525,0;4.8767,-4.2567,0;5.1809,-5.2093,0;6.1335,-4.9051,0;4.104,-1.6166,0;3.7353,-3.309,0;
Duplicates	CHEMBL5193745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193745_p0.sdf