CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108070_s0_p0_t1 (8634)

Formula C₁₅H₁₈N₃OS

MW 288.39

InChIKey QBQQLAJXKVUTGB-BAPGYPITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.6491

PSA 107.21

MR 83.7373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.93289

PM7_Total_Energy_ev -3109.75083

PM7_Electronic_Energy_ev -21864.74007

PM7_Dipole_Debye 9.07853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.577

PM7_LUMO_Energy_ev -4.307

PM7_COSMO_Area_square_ang 317

PM7_COSMO_Volue_cubic_ang 346.33

PM7_Electron_Affinity_ev 4.307

PM7_Ionization_Energy_ev 11.577

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.942

PM7_Electronigativity_ev 7.942

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 8.676116093535075

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-[2-(2-thienyl)ethyl]ammonium

SMILES c1cc(sc1)CC[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCc1cccs1)/N

InChI 1/C15H17N3OS/c1-11-4-6-12(7-5-11)14(19)18-15(16)17-9-8-13-3-2-10-20-13/h2-7,10H,8-9H2,1H3,(H3,16,17,18,19)/p+1/fC15H18N3OS/h17-18H,16H2/q+1

InChI_3D 1S/C15H18N3OS/c1-11-4-6-12(7-5-11)14(19)18-15(16)17-9-8-13-3-2-10-20-13/h2-7,10,17H,8-9,16H2,1H3,(H,18,19)/b17-15+

AuxInfo 1/1/N:13,1,6,4,5,2,3,14,15,7,9,8,10,11,12,16,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;s9;s10;s14;s12;s11s12;w12s15;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;7.7625,2.1256,0;7.2287,3.7764,0;8.7189,2.4348,0;8.1851,4.0857,0;1.0015,0,0;-.3065,.9518,0;7.0222,2.7979,0;8.9351,3.4165,0;1.3133,.9518,0;6.0707,2.4902,0;4.377,2.8527,0;9.8866,3.7242,0;2.2648,1.2595,0;3.2163,1.5672,0;3.6348,3.5229,0;5.3285,3.1604,0;4.1678,1.8749,0;5.8615,1.5124,0;.5008,1.5426,0;-.2944,-.4041,0;7.6572,1.6368,0;6.8571,4.1109,0;9.0891,2.0987,0;8.2883,4.5749,0;1.2949,-.4049,0;-.7821,1.1061,0;10.0404,3.2484,0;9.7328,4.1999,0;10.3623,3.878,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;3.0624,2.0429,0;3.1591,3.369,0;3.7395,4.0118,0;5.4332,3.6493,0;4.5389,1.5398,0;

Duplicates CHEMBL108070_s0_p0_t1;CHEMBL108070_s0_p7_t0;CHEMBL108070_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.sdf

Formula	C₁₅H₁₈N₃OS
MW	288.39
InChIKey	QBQQLAJXKVUTGB-BAPGYPITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.6491
PSA	107.21
MR	83.7373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.93289
PM7_Total_Energy_ev	-3109.75083
PM7_Electronic_Energy_ev	-21864.74007
PM7_Dipole_Debye	9.07853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.577
PM7_LUMO_Energy_ev	-4.307
PM7_COSMO_Area_square_ang	317
PM7_COSMO_Volue_cubic_ang	346.33
PM7_Electron_Affinity_ev	4.307
PM7_Ionization_Energy_ev	11.577
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.942
PM7_Electronigativity_ev	7.942
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	8.676116093535075
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-[2-(2-thienyl)ethyl]ammonium
SMILES	c1cc(sc1)CC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCc1cccs1)/N
InChI	1/C15H17N3OS/c1-11-4-6-12(7-5-11)14(19)18-15(16)17-9-8-13-3-2-10-20-13/h2-7,10H,8-9H2,1H3,(H3,16,17,18,19)/p+1/fC15H18N3OS/h17-18H,16H2/q+1
InChI_3D	1S/C15H18N3OS/c1-11-4-6-12(7-5-11)14(19)18-15(16)17-9-8-13-3-2-10-20-13/h2-7,10,17H,8-9,16H2,1H3,(H,18,19)/b17-15+
AuxInfo	1/1/N:13,1,6,4,5,2,3,14,15,7,9,8,10,11,12,16,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;s9;s10;s14;s12;s11s12;w12s15;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;7.7625,2.1256,0;7.2287,3.7764,0;8.7189,2.4348,0;8.1851,4.0857,0;1.0015,0,0;-.3065,.9518,0;7.0222,2.7979,0;8.9351,3.4165,0;1.3133,.9518,0;6.0707,2.4902,0;4.377,2.8527,0;9.8866,3.7242,0;2.2648,1.2595,0;3.2163,1.5672,0;3.6348,3.5229,0;5.3285,3.1604,0;4.1678,1.8749,0;5.8615,1.5124,0;.5008,1.5426,0;-.2944,-.4041,0;7.6572,1.6368,0;6.8571,4.1109,0;9.0891,2.0987,0;8.2883,4.5749,0;1.2949,-.4049,0;-.7821,1.1061,0;10.0404,3.2484,0;9.7328,4.1999,0;10.3623,3.878,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;3.0624,2.0429,0;3.1591,3.369,0;3.7395,4.0118,0;5.4332,3.6493,0;4.5389,1.5398,0;
Duplicates	CHEMBL108070_s0_p0_t1;CHEMBL108070_s0_p7_t0;CHEMBL108070_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t1.sdf