CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197194_p7 (2540050)

Formula C₂₀H₂₄N₅O₃S

MW 414.5

InChIKey KJUFXUQVLSGTAS-QLMXCVNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.9182

PSA 117.41

MR 115.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.64981

PM7_Total_Energy_ev -4766.2676

PM7_Electronic_Energy_ev -42470.18239

PM7_Dipole_Debye 7.4297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 390.02

PM7_COSMO_Volue_cubic_ang 494.26

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -7.6675

PM7_Electronigativity_ev 7.6675

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 7.704174583933954

OPENEYE_Name ~{N}'-acetyl-6-(morpholin-4-ium-4-ylmethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)C[NH+]4CCOCC4)C

Canonical_SMILES CC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)C[NH+]1CCOCC1

InChI 1/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/p+1/fC20H24N5O3S/h22-24H/q+1

InChI_3D 1S/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/p+1

AuxInfo 1/1/N:18,19,3,4,1,2,14,15,16,17,20,10,6,13,5,8,11,7,12,9,21,25,24,23,22,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;s13;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s23;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;-.6724,-4.6202,0;5.5812,-4.819,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.2854,1.3102,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.4406,-.7623,0;-4.0738,-.6493,0;-2.318,1.4281,0;-2.101,.8226,0;-4.7083,-.1127,0;-4.9275,.4908,0;-3.5844,2.0799,0;-2.9529,1.9643,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;-1.0023,-.4955,0;-.9977,.5045,0;4.3322,-2.3311,0;3.9635,-4.0234,0;-2.6644,-.4801,0;

Duplicates CHEMBL5197194_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.sdf

Formula	C₂₀H₂₄N₅O₃S
MW	414.5
InChIKey	KJUFXUQVLSGTAS-QLMXCVNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.9182
PSA	117.41
MR	115.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.64981
PM7_Total_Energy_ev	-4766.2676
PM7_Electronic_Energy_ev	-42470.18239
PM7_Dipole_Debye	7.4297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	390.02
PM7_COSMO_Volue_cubic_ang	494.26
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-7.6675
PM7_Electronigativity_ev	7.6675
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	7.704174583933954
OPENEYE_Name	~{N}'-acetyl-6-(morpholin-4-ium-4-ylmethyl)-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)C[NH+]4CCOCC4)C
Canonical_SMILES	CC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)C[NH+]1CCOCC1
InChI	1/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/p+1/fC20H24N5O3S/h22-24H/q+1
InChI_3D	1S/C20H23N5O3S/c1-13-3-5-15(6-4-13)18-16(11-24-7-9-28-10-8-24)21-20-25(18)17(12-29-20)19(27)23-22-14(2)26/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/p+1
AuxInfo	1/1/N:18,19,3,4,1,2,14,15,16,17,20,10,6,13,5,8,11,7,12,9,21,25,24,23,22,27,26,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;s13;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s23;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;-.6724,-4.6202,0;5.5812,-4.819,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.2854,1.3102,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.4406,-.7623,0;-4.0738,-.6493,0;-2.318,1.4281,0;-2.101,.8226,0;-4.7083,-.1127,0;-4.9275,.4908,0;-3.5844,2.0799,0;-2.9529,1.9643,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;-1.0023,-.4955,0;-.9977,.5045,0;4.3322,-2.3311,0;3.9635,-4.0234,0;-2.6644,-.4801,0;
Duplicates	CHEMBL5197194_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197194_p7.sdf