CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196856_p0 (2539696)

Formula C₂₀H₂₃N₅O₄S

MW 429.49

InChIKey YHDALTDGWPJOHO-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.4042

PSA 125.44

MR 115.778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.93665

PM7_Total_Energy_ev -5053.5247

PM7_Electronic_Energy_ev -44839.1721

PM7_Dipole_Debye 4.50289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 397.5

PM7_COSMO_Volue_cubic_ang 501.91

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.126812687933063

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

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

Canonical_SMILES COc1ccc(cc1)c1c(CN2CCOCC2)nc2n1c(cs2)C(=O)NNC(=O)C

InChI 1/C20H23N5O4S/c1-13(26)22-23-19(27)17-12-30-20-21-16(11-24-7-9-29-10-8-24)18(25(17)20)14-3-5-15(28-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/f/h22-23H

InChI_3D 1S/C20H23N5O4S/c1-13(26)22-23-19(27)17-12-30-20-21-16(11-24-7-9-29-10-8-24)18(25(17)20)14-3-5-15(28-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)

AuxInfo 1/1/N:18,19,1,2,3,4,14,15,16,17,20,10,13,5,6,8,11,7,12,9,21,25,24,23,22,27,26,29,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s13;;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s6s19;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/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;5.353,-4.1046,0;-.2417,-6.0787,0;-1,.0045,0;.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;-.9074,-5.3325,0;2.4944,.797,0;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;5.8293,-3.9525,0;4.8767,-4.2567,0;5.5051,-4.5809,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-1.0023,-.4955,0;-.9977,.5045,0;4.104,-1.6166,0;3.7353,-3.309,0;

Duplicates CHEMBL5196856_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.sdf

Formula	C₂₀H₂₃N₅O₄S
MW	429.49
InChIKey	YHDALTDGWPJOHO-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.4042
PSA	125.44
MR	115.778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.93665
PM7_Total_Energy_ev	-5053.5247
PM7_Electronic_Energy_ev	-44839.1721
PM7_Dipole_Debye	4.50289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	397.5
PM7_COSMO_Volue_cubic_ang	501.91
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.126812687933063
OPENEYE_Name	~{N}'-acetyl-5-(4-methoxyphenyl)-6-(morpholinomethyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)CN4CCOCC4)OC
Canonical_SMILES	COc1ccc(cc1)c1c(CN2CCOCC2)nc2n1c(cs2)C(=O)NNC(=O)C
InChI	1/C20H23N5O4S/c1-13(26)22-23-19(27)17-12-30-20-21-16(11-24-7-9-29-10-8-24)18(25(17)20)14-3-5-15(28-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)/f/h22-23H
InChI_3D	1S/C20H23N5O4S/c1-13(26)22-23-19(27)17-12-30-20-21-16(11-24-7-9-29-10-8-24)18(25(17)20)14-3-5-15(28-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,22,26)(H,23,27)
AuxInfo	1/1/N:18,19,1,2,3,4,14,15,16,17,20,10,13,5,6,8,11,7,12,9,21,25,24,23,22,27,26,29,28,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s13;;s8;s8d9;s7s9s11;s14s15s20;s12;s13s24;d12;d13;s16s17;s6s19;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/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;5.353,-4.1046,0;-.2417,-6.0787,0;-1,.0045,0;.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;-.9074,-5.3325,0;2.4944,.797,0;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;5.8293,-3.9525,0;4.8767,-4.2567,0;5.5051,-4.5809,0;-.6147,-6.4115,0;.1314,-5.7458,0;.0912,-6.4517,0;-1.0023,-.4955,0;-.9977,.5045,0;4.104,-1.6166,0;3.7353,-3.309,0;
Duplicates	CHEMBL5196856_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p0.sdf