CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108070_s0_p0_t0 (8633)

Formula C₁₅H₁₇N₃OS

MW 287.38

InChIKey QBQQLAJXKVUTGB-DZQFSFFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.4349

PSA 93.22

MR 82.7746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.44035

PM7_Total_Energy_ev -3101.78794

PM7_Electronic_Energy_ev -21306.09282

PM7_Dipole_Debye 7.05934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 318.2

PM7_COSMO_Volue_cubic_ang 349.52

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.82921879875195

OPENEYE_Name 4-methyl-~{N}-[~{N}-[2-(2-thienyl)ethyl]carbamimidoyl]benzamide

SMILES c1cc(sc1)CCNC(=N)NC(=O)c2ccc(cc2)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCc1cccs1

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)/f/h16-18H

InChI_3D 1S/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)

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:37nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;s9;s10;s14;w12;s11s12;s12s15;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;8.2954,.4775,0;7.7616,2.1284,0;9.2519,.7868,0;8.718,2.4376,0;1.0015,0,0;-.3065,.9518,0;7.5552,1.1499,0;9.468,1.7684,0;1.3133,.9518,0;6.6037,.8422,0;4.91,1.2047,0;10.4195,2.0761,0;2.2648,1.2595,0;3.2163,1.5672,0;4.7007,.2268,0;5.8615,1.5124,0;4.1678,1.8749,0;6.3944,-.1357,0;.5008,1.5426,0;-.2944,-.4041,0;8.1901,-.0112,0;7.39,2.4629,0;9.622,.4506,0;8.8212,2.9269,0;1.2949,-.4049,0;-.7821,1.1061,0;10.5734,1.6004,0;10.2657,2.5519,0;10.8953,2.23,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2249,.073,0;5.9661,2.0013,0;4.2724,2.3638,0;

Duplicates CHEMBL108070_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.sdf

Formula	C₁₅H₁₇N₃OS
MW	287.38
InChIKey	QBQQLAJXKVUTGB-DZQFSFFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.4349
PSA	93.22
MR	82.7746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.44035
PM7_Total_Energy_ev	-3101.78794
PM7_Electronic_Energy_ev	-21306.09282
PM7_Dipole_Debye	7.05934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	318.2
PM7_COSMO_Volue_cubic_ang	349.52
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.82921879875195
OPENEYE_Name	4-methyl-~{N}-[~{N}-[2-(2-thienyl)ethyl]carbamimidoyl]benzamide
SMILES	c1cc(sc1)CCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCc1cccs1
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)/f/h16-18H
InChI_3D	1S/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)
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:37nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8;;s9;s10;s14;w12;s11s12;s12s15;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;8.2954,.4775,0;7.7616,2.1284,0;9.2519,.7868,0;8.718,2.4376,0;1.0015,0,0;-.3065,.9518,0;7.5552,1.1499,0;9.468,1.7684,0;1.3133,.9518,0;6.6037,.8422,0;4.91,1.2047,0;10.4195,2.0761,0;2.2648,1.2595,0;3.2163,1.5672,0;4.7007,.2268,0;5.8615,1.5124,0;4.1678,1.8749,0;6.3944,-.1357,0;.5008,1.5426,0;-.2944,-.4041,0;8.1901,-.0112,0;7.39,2.4629,0;9.622,.4506,0;8.8212,2.9269,0;1.2949,-.4049,0;-.7821,1.1061,0;10.5734,1.6004,0;10.2657,2.5519,0;10.8953,2.23,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2249,.073,0;5.9661,2.0013,0;4.2724,2.3638,0;
Duplicates	CHEMBL108070_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108070_s0_p0_t0.sdf