CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195331_p7 (2538031)

Formula C₁₉H₂₆N₅O₂S

MW 388.51

InChIKey ZZRZSPPJAZFEJG-RNSBBDQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.4022

PSA 107.01

MR 116.698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.67816

PM7_Total_Energy_ev -4376.24183

PM7_Electronic_Energy_ev -34418.8301

PM7_Dipole_Debye 13.85596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.201

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 421.78

PM7_COSMO_Volue_cubic_ang 467.82

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.201

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 7.829595425867508

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

SMILES c1cc(cc(c1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C)C

Canonical_SMILES O=C(Nc1cccc(c1)C)C[NH+]1CCN(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)/p+1/fC19H26N5O2S/h21-22,24H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.1712,4.8032,0;-3.8283,5.7426,0;-3.5236,4.0345,0;-2.1967,5.1523,0;.0566,-3.0829,0;-2.8443,5.921,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.5054,6.8619,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-4.6636,4.7162,0;-4.1504,6.125,0;-3.6951,3.5648,0;-1.7047,5.2415,0;-.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;-2.035,6.6925,0;-2.9759,7.0313,0;-2.336,7.3323,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;

Duplicates CHEMBL5195331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.sdf

Formula	C₁₉H₂₆N₅O₂S
MW	388.51
InChIKey	ZZRZSPPJAZFEJG-RNSBBDQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.4022
PSA	107.01
MR	116.698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.67816
PM7_Total_Energy_ev	-4376.24183
PM7_Electronic_Energy_ev	-34418.8301
PM7_Dipole_Debye	13.85596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.201
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	421.78
PM7_COSMO_Volue_cubic_ang	467.82
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.201
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	7.829595425867508
OPENEYE_Name	2-[4-[(2-acetamidothiazol-5-yl)methyl]piperazin-1-ium-1-yl]-~{N}-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)C[NH+]2CCN(CC2)Cc3cnc(s3)NC(=O)C)C
Canonical_SMILES	O=C(Nc1cccc(c1)C)C[NH+]1CCN(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)/p+1/fC19H26N5O2S/h21-22,24H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCNNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-4.1712,4.8032,0;-3.8283,5.7426,0;-3.5236,4.0345,0;-2.1967,5.1523,0;.0566,-3.0829,0;-2.8443,5.921,0;-2.5331,4.2051,0;.8674,-2.4976,0;1.3673,-4.0381,0;1.5454,-5.761,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.5054,6.8619,0;2.1318,-6.571,0;.8674,-1.4976,0;-.2601,2.851,0;.3657,-4.0354,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.9537,-4.8481,0;.5507,-5.8638,0;-.5641,4.5562,0;1.6784,-3.0831,0;-4.6636,4.7162,0;-4.1504,6.125,0;-3.6951,3.5648,0;-1.7047,5.2415,0;-.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;-2.035,6.6925,0;-2.9759,7.0313,0;-2.336,7.3323,0;1.7268,-6.8642,0;2.5368,-6.2778,0;2.425,-6.976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;2.451,-4.7967,0;1.1895,1.895,0;
Duplicates	CHEMBL5195331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195331_p7.sdf