CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195331_p0 (2538030)

Formula C₁₉H₂₅N₅O₂S

MW 387.5

InChIKey ZZRZSPPJAZFEJG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.188

PSA 105.81

MR 115.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.29616

PM7_Total_Energy_ev -4368.86438

PM7_Electronic_Energy_ev -34482.54385

PM7_Dipole_Debye 7.628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 418.88

PM7_COSMO_Volue_cubic_ang 465.83

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 2.9909758064516128

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

SMILES c1cc(cc(c1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C)C

Canonical_SMILES O=C(Nc1cccc(c1)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C19H25N5O2S/c1-14-4-3-5-16(10-14)22-18(26)13-24-8-6-23(7-9-24)12-17-11-20-19(27-17)21-15(2)25/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H

InChI_3D 1S/C19H25N5O2S/c1-14-4-3-5-16(10-14)22-18(26)13-24-8-6-23(7-9-24)12-17-11-20-19(27-17)21-15(2)25/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)

AuxInfo 1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,6,10,7,8,11,9,20,24,23,21,22,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s6;s10;s8;s11;s5d9;s12s13s18;s14s15s19;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:2.6009,6.5255,0;1.7334,7.023,0;2.6009,5.5203,0;.8659,5.5203,0;.0566,-3.0829,0;.8659,6.5255,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0006,7.0268,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;3.0336,6.7761,0;1.7334,7.523,0;3.0347,5.2716,0;.4322,5.2716,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.25,6.5941,0;.2513,7.4594,0;-.432,7.2774,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;

Duplicates CHEMBL5195331_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.sdf

Formula	C₁₉H₂₅N₅O₂S
MW	387.5
InChIKey	ZZRZSPPJAZFEJG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.188
PSA	105.81
MR	115.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.29616
PM7_Total_Energy_ev	-4368.86438
PM7_Electronic_Energy_ev	-34482.54385
PM7_Dipole_Debye	7.628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	418.88
PM7_COSMO_Volue_cubic_ang	465.83
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	2.9909758064516128
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-yl]-~{N}-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)CN2CCN(CC2)Cc3cnc(s3)NC(=O)C)C
Canonical_SMILES	O=C(Nc1cccc(c1)C)CN1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H25N5O2S/c1-14-4-3-5-16(10-14)22-18(26)13-24-8-6-23(7-9-24)12-17-11-20-19(27-17)21-15(2)25/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)/f/h21-22H
InChI_3D	1S/C19H25N5O2S/c1-14-4-3-5-16(10-14)22-18(26)13-24-8-6-23(7-9-24)12-17-11-20-19(27-17)21-15(2)25/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,22,26)(H,20,21,25)
AuxInfo	1/1/N:16,17,1,2,3,12,13,14,15,4,5,18,19,6,10,7,8,11,9,20,24,23,21,22,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;;;;;s12;s13;s6;s10;s8;s11;s5d9;s12s13s18;s14s15s19;s7s11;s9s10;d10;d11;s8s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:2.6009,6.5255,0;1.7334,7.023,0;2.6009,5.5203,0;.8659,5.5203,0;.0566,-3.0829,0;.8659,6.5255,0;1.7334,5.0126,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0006,7.0268,0;2.1318,-6.571,0;.8674,-1.4976,0;.8674,2.5126,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.0126,0;1.9537,-4.8481,0;.5507,-5.8638,0;.0014,4.0126,0;1.6784,-3.0831,0;3.0336,6.7761,0;1.7334,7.523,0;3.0347,5.2716,0;.4322,5.2716,0;-.4187,-2.9276,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.25,6.5941,0;.2513,7.4594,0;-.432,7.2774,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,3.7626,0;2.451,-4.7967,0;
Duplicates	CHEMBL5195331_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p0.sdf