CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198077_p0 (2540989)

Formula C₁₈H₂₄N₆O₂S

MW 388.49

InChIKey DDSNFHFPWUWEQG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.583

PSA 118.7

MR 113.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.42161

PM7_Total_Energy_ev -4418.64741

PM7_Electronic_Energy_ev -34508.22867

PM7_Dipole_Debye 5.52288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 414.86

PM7_COSMO_Volue_cubic_ang 458.65

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 2.986658268253378

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

SMILES c1cc(ncc1C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(cn1)C)CN1CCN(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)/f/h21-22H

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)

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:51nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;-8.7245,4.0751,0;.8675,.4975,0;-7.8134,4.4873,0;-.8675,1.5027,0;-8.9011,5.6873,0;-8.7281,7.4107,0;-2.5995,1.4976,0;-5.2152,3.9974,0;-6.0782,2.4924,0;-4.3433,3.4974,0;-5.2063,1.9925,0;1.7328,-.0038,0;-9.1391,8.3223,0;-6.9459,3.9899,0;-3.467,1.995,0;0,2.0104,0;-9.397,4.817,0;-6.0784,3.4924,0;-4.3345,2.4925,0;-1.735,2.0001,0;-9.3121,6.5989,0;-7.7331,7.3108,0;-2.5966,.4976,0;-7.9178,5.4821,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.8262,3.5856,0;-5.5385,4.3788,0;-4.8953,4.3816,0;-6.2483,2.0222,0;-6.5707,2.5787,0;-4.1746,3.9681,0;-3.8503,3.4139,0;-4.8852,1.6091,0;-5.5273,1.6091,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-8.6833,8.5278,0;-9.5949,8.1168,0;-9.3446,8.7781,0;-6.6972,4.4236,0;-7.1946,3.5561,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-1.7365,2.5001,0;-9.8096,6.6489,0;

Duplicates CHEMBL5198077_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.sdf

Formula	C₁₈H₂₄N₆O₂S
MW	388.49
InChIKey	DDSNFHFPWUWEQG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.583
PSA	118.7
MR	113.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.42161
PM7_Total_Energy_ev	-4418.64741
PM7_Electronic_Energy_ev	-34508.22867
PM7_Dipole_Debye	5.52288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	414.86
PM7_COSMO_Volue_cubic_ang	458.65
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	2.986658268253378
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(5-methyl-2-pyridyl)acetamide
SMILES	c1cc(ncc1C)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(cn1)C)CN1CCN(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)/f/h21-22H
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)
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:51nCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;-8.7245,4.0751,0;.8675,.4975,0;-7.8134,4.4873,0;-.8675,1.5027,0;-8.9011,5.6873,0;-8.7281,7.4107,0;-2.5995,1.4976,0;-5.2152,3.9974,0;-6.0782,2.4924,0;-4.3433,3.4974,0;-5.2063,1.9925,0;1.7328,-.0038,0;-9.1391,8.3223,0;-6.9459,3.9899,0;-3.467,1.995,0;0,2.0104,0;-9.397,4.817,0;-6.0784,3.4924,0;-4.3345,2.4925,0;-1.735,2.0001,0;-9.3121,6.5989,0;-7.7331,7.3108,0;-2.5966,.4976,0;-7.9178,5.4821,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-8.8262,3.5856,0;-5.5385,4.3788,0;-4.8953,4.3816,0;-6.2483,2.0222,0;-6.5707,2.5787,0;-4.1746,3.9681,0;-3.8503,3.4139,0;-4.8852,1.6091,0;-5.5273,1.6091,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-8.6833,8.5278,0;-9.5949,8.1168,0;-9.3446,8.7781,0;-6.6972,4.4236,0;-7.1946,3.5561,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-1.7365,2.5001,0;-9.8096,6.6489,0;
Duplicates	CHEMBL5198077_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198077_p0.sdf