CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198077_p7 (2540990)

Formula C₁₈H₂₅N₆O₂S

MW 389.49

InChIKey DDSNFHFPWUWEQG-FHHQZMCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.7972

PSA 119.9

MR 114.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.53126

PM7_Total_Energy_ev -4425.97565

PM7_Electronic_Energy_ev -34492.77211

PM7_Dipole_Debye 12.54955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 418

PM7_COSMO_Volue_cubic_ang 461.32

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 7.918420869505305

OPENEYE_Name 2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(5-methyl-2-pyridyl)acetamide

SMILES c1cc(ncc1C)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(cn1)C)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C18H24N6O2S/c1-13-3-4-16(19-9-13)22-17(26)12-24-7-5-23(6-8-24)11-15-10-20-18(27-15)21-14(2)25/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,19,22,26)(H,20,21,25)/p+1/fC18H25N6O2S/h21-22,24H/q+1

InChI_3D 1S/C18H24N6O2S/c1-13-3-4-16(19-9-13)22-17(26)12-24-7-5-23(6-8-24)11-15-10-20-18(27-15)21-14(2)25/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,19,22,26)(H,20,21,25)/p+1

AuxInfo 1/1/N:15,16,1,2,11,12,13,14,3,4,17,18,5,9,6,7,10,8,19,20,24,23,21,22,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;;;;;;s11;s12;s5;s9;s6;s10;s3d7;s4d8;s11s12s17;s13s14s18;s7s10;s8s9;d9;d10;s6s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;s24;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;-7.323,6.9042,0;.8675,.4975,0;-6.3606,6.6325,0;-.8675,1.5027,0;-6.4194,8.251,0;-5.1768,9.4576,0;-2.5995,1.4976,0;-4.6892,4.5839,0;-6.3187,3.9889,0;-4.3444,3.6398,0;-5.974,3.0448,0;1.7328,-.0038,0;-4.9038,10.4196,0;-6.0176,5.6932,0;-3.467,1.995,0;0,2.0104,0;-7.3593,7.905,0;-5.6746,4.7538,0;-4.9852,2.8656,0;-1.735,2.0001,0;-6.1464,9.213,0;-4.4801,8.7402,0;-2.5966,.4976,0;-5.7996,7.4606,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.7162,6.5953,0;-4.6906,5.0839,0;-4.1969,4.6717,0;-6.7517,3.7389,0;-6.6398,4.3722,0;-3.9122,3.8911,0;-4.0212,3.2583,0;-5.9754,2.5448,0;-6.4665,2.9584,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.4227,10.2831,0;-5.3848,10.5561,0;-4.7673,10.9006,0;-5.5479,5.8647,0;-6.4873,5.5217,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;-6.4947,9.5718,0;-5.1566,2.3959,0;

Duplicates CHEMBL5198077_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.sdf

Formula	C₁₈H₂₅N₆O₂S
MW	389.49
InChIKey	DDSNFHFPWUWEQG-FHHQZMCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.7972
PSA	119.9
MR	114.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.53126
PM7_Total_Energy_ev	-4425.97565
PM7_Electronic_Energy_ev	-34492.77211
PM7_Dipole_Debye	12.54955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	418
PM7_COSMO_Volue_cubic_ang	461.32
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	7.918420869505305
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(5-methyl-2-pyridyl)acetamide
SMILES	c1cc(ncc1C)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(cn1)C)C[NH+]1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C18H24N6O2S/c1-13-3-4-16(19-9-13)22-17(26)12-24-7-5-23(6-8-24)11-15-10-20-18(27-15)21-14(2)25/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,19,22,26)(H,20,21,25)/p+1/fC18H25N6O2S/h21-22,24H/q+1
InChI_3D	1S/C18H24N6O2S/c1-13-3-4-16(19-9-13)22-17(26)12-24-7-5-23(6-8-24)11-15-10-20-18(27-15)21-14(2)25/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,19,22,26)(H,20,21,25)/p+1
AuxInfo	1/1/N:15,16,1,2,11,12,13,14,3,4,17,18,5,9,6,7,10,8,19,20,24,23,21,22,25,26,27/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;;;;;;s11;s12;s5;s9;s6;s10;s3d7;s4d8;s11s12s17;s13s14s18;s7s10;s8s9;d9;d10;s6s8;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;s24;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;-7.323,6.9042,0;.8675,.4975,0;-6.3606,6.6325,0;-.8675,1.5027,0;-6.4194,8.251,0;-5.1768,9.4576,0;-2.5995,1.4976,0;-4.6892,4.5839,0;-6.3187,3.9889,0;-4.3444,3.6398,0;-5.974,3.0448,0;1.7328,-.0038,0;-4.9038,10.4196,0;-6.0176,5.6932,0;-3.467,1.995,0;0,2.0104,0;-7.3593,7.905,0;-5.6746,4.7538,0;-4.9852,2.8656,0;-1.735,2.0001,0;-6.1464,9.213,0;-4.4801,8.7402,0;-2.5966,.4976,0;-5.7996,7.4606,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-7.7162,6.5953,0;-4.6906,5.0839,0;-4.1969,4.6717,0;-6.7517,3.7389,0;-6.6398,4.3722,0;-3.9122,3.8911,0;-4.0212,3.2583,0;-5.9754,2.5448,0;-6.4665,2.9584,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-4.4227,10.2831,0;-5.3848,10.5561,0;-4.7673,10.9006,0;-5.5479,5.8647,0;-6.4873,5.5217,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-1.7365,2.5001,0;-6.4947,9.5718,0;-5.1566,2.3959,0;
Duplicates	CHEMBL5198077_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p7.sdf