CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196856_p7 (2539697)

Formula C₂₀H₂₄N₅O₄S

MW 430.5

InChIKey YHDALTDGWPJOHO-KHONOZRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.6184

PSA 126.64

MR 116.741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.07122

PM7_Total_Energy_ev -5061.04753

PM7_Electronic_Energy_ev -45163.91446

PM7_Dipole_Debye 6.98486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.417

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 398.26

PM7_COSMO_Volue_cubic_ang 504.13

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 11.417

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -7.6295

PM7_Electronigativity_ev 7.6295

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 7.6843921122112215

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

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

Canonical_SMILES COc1ccc(cc1)c1c(C[NH+]2CCOCC2)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)/p+1/fC20H24N5O4S/h22-24H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;5.353,-4.1046,0;-.2417,-6.0787,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-4.2854,1.3102,0;-.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;-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;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;-2.6644,-.4801,0;

Duplicates CHEMBL5196856_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.sdf

Formula	C₂₀H₂₄N₅O₄S
MW	430.5
InChIKey	YHDALTDGWPJOHO-KHONOZRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.6184
PSA	126.64
MR	116.741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.07122
PM7_Total_Energy_ev	-5061.04753
PM7_Electronic_Energy_ev	-45163.91446
PM7_Dipole_Debye	6.98486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.417
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	398.26
PM7_COSMO_Volue_cubic_ang	504.13
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	11.417
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-7.6295
PM7_Electronigativity_ev	7.6295
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	7.6843921122112215
OPENEYE_Name	~{N}'-acetyl-5-(4-methoxyphenyl)-6-(morpholin-4-ium-4-ylmethyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)C)C[NH+]4CCOCC4)OC
Canonical_SMILES	COc1ccc(cc1)c1c(C[NH+]2CCOCC2)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)/p+1/fC20H24N5O4S/h22-24H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;5.353,-4.1046,0;-.2417,-6.0787,0;-1,.0045,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;-4.2854,1.3102,0;-.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;-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;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;-2.6644,-.4801,0;
Duplicates	CHEMBL5196856_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196856_p7.sdf