CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199049_p7 (2541991)

Formula C₁₆H₂₁N₄OS

MW 317.43

InChIKey RMKOUIBYOOIPEJ-QZQRKJTINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.748

PSA 77.91

MR 97.2194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.81118

PM7_Total_Energy_ev -3458.65589

PM7_Electronic_Energy_ev -27740.98467

PM7_Dipole_Debye 11.6234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.705

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 314.84

PM7_COSMO_Volue_cubic_ang 393.13

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 11.705

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -7.714

PM7_Electronigativity_ev 7.714

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 7.454998246053621

OPENEYE_Name 4-methyl-~{N}-[(2-phenylthiazol-4-yl)methyl]piperazin-4-ium-1-carboxamide

SMILES c1ccc(cc1)c2nc(cs2)CNC(=O)N3CC[NH+](CC3)C

Canonical_SMILES O=C(N1CC[NH+](CC1)C)NCc1csc(n1)c1ccccc1

InChI 1/C16H20N4OS/c1-19-7-9-20(10-8-19)16(21)17-11-14-12-22-15(18-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/p+1/fC16H21N4OS/h17,19H/q+1

InChI_3D 1S/C16H20N4OS/c1-19-7-9-20(10-8-19)16(21)17-11-14-12-22-15(18-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/p+1

AuxInfo 1/1/N:15,1,2,3,4,5,13,14,11,12,16,6,7,8,9,10,20,17,19,18,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;;;;s11;s12;;s8;s8d9;s10s11s12;s13s14s15;s10s16;d10;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s20;s19;/rC:-.5368,-7.9757,0;-.9462,-7.0633,0;.4574,-8.0831,0;-.3554,-6.25,0;1.0483,-7.2698,0;2.5417,-4.5865,0;.6449,-6.3492,0;1.7334,-3.9976,0;1.2327,-5.5402,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.7334,-2.9976,0;.9241,-4.5873,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;2.2371,-5.5392,0;-.8307,-8.3802,0;-1.4435,-7.0117,0;.6601,-8.5401,0;-.5601,-5.7939,0;1.5454,-7.3236,0;3.0169,-4.4312,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5199049_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.sdf

Formula	C₁₆H₂₁N₄OS
MW	317.43
InChIKey	RMKOUIBYOOIPEJ-QZQRKJTINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.748
PSA	77.91
MR	97.2194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.81118
PM7_Total_Energy_ev	-3458.65589
PM7_Electronic_Energy_ev	-27740.98467
PM7_Dipole_Debye	11.6234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.705
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	314.84
PM7_COSMO_Volue_cubic_ang	393.13
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	11.705
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-7.714
PM7_Electronigativity_ev	7.714
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	7.454998246053621
OPENEYE_Name	4-methyl-~{N}-[(2-phenylthiazol-4-yl)methyl]piperazin-4-ium-1-carboxamide
SMILES	c1ccc(cc1)c2nc(cs2)CNC(=O)N3CC[NH+](CC3)C
Canonical_SMILES	O=C(N1CC[NH+](CC1)C)NCc1csc(n1)c1ccccc1
InChI	1/C16H20N4OS/c1-19-7-9-20(10-8-19)16(21)17-11-14-12-22-15(18-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/p+1/fC16H21N4OS/h17,19H/q+1
InChI_3D	1S/C16H20N4OS/c1-19-7-9-20(10-8-19)16(21)17-11-14-12-22-15(18-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,21)/p+1
AuxInfo	1/1/N:15,1,2,3,4,5,13,14,11,12,16,6,7,8,9,10,20,17,19,18,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;;;;s11;s12;;s8;s8d9;s10s11s12;s13s14s15;s10s16;d10;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s20;s19;/rC:-.5368,-7.9757,0;-.9462,-7.0633,0;.4574,-8.0831,0;-.3554,-6.25,0;1.0483,-7.2698,0;2.5417,-4.5865,0;.6449,-6.3492,0;1.7334,-3.9976,0;1.2327,-5.5402,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.7334,-2.9976,0;.9241,-4.5873,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.0014,-1.9976,0;2.2371,-5.5392,0;-.8307,-8.3802,0;-1.4435,-7.0117,0;.6601,-8.5401,0;-.5601,-5.7939,0;1.5454,-7.3236,0;3.0169,-4.4312,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.2334,-2.9976,0;2.2334,-2.9976,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5199049_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199049_p7.sdf