CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103822_p0_t0 (3933)

Formula C₁₃H₂₀N₂S

MW 236.37

InChIKey ZJOWFJWVIAEHEW-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.1514

PSA 63.19

MR 74.6657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.71056

PM7_Total_Energy_ev -2415.82113

PM7_Electronic_Energy_ev -16157.3078

PM7_Dipole_Debye 2.84112

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 296.85

PM7_COSMO_Volue_cubic_ang 316.48

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.8555493235625704

OPENEYE_Name 3-isobutyl-1-(2-phenylethyl)isothiourea

SMILES c1ccc(cc1)CCNC(=NCC(C)C)S

Canonical_SMILES CC(C/N=C(NCCc1ccccc1)/S)C

InChI 1/C13H20N2S/c1-11(2)10-15-13(16)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,14,15,16)/f/h14,16H

InChI_3D 1S/C13H20N2S/c1-11(2)10-15-13(16)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,14,15,16)

AuxInfo 1/1/N:8,9,1,2,3,4,5,10,12,11,13,6,7,15,14,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;;s10;s8s9s11;w7s11;s7s12;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-3.0981,6.6444,0;-3.4641,8.0104,0;0,3.0104,0;-1.7321,7.0104,0;0,4.0104,0;-2.5981,7.5104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6651,6.3944,0;-3.5311,6.8944,0;-3.3481,6.2114,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-3.8971,8.2604,0;.5,3.0104,0;-.5,3.0104,0;-1.4821,7.4434,0;-1.9821,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-2.3481,7.9434,0;.433,5.2604,0;-2.1651,5.2604,0;

Duplicates CHEMBL103822_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.sdf

Formula	C₁₃H₂₀N₂S
MW	236.37
InChIKey	ZJOWFJWVIAEHEW-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.1514
PSA	63.19
MR	74.6657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.71056
PM7_Total_Energy_ev	-2415.82113
PM7_Electronic_Energy_ev	-16157.3078
PM7_Dipole_Debye	2.84112
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	296.85
PM7_COSMO_Volue_cubic_ang	316.48
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.8555493235625704
OPENEYE_Name	3-isobutyl-1-(2-phenylethyl)isothiourea
SMILES	c1ccc(cc1)CCNC(=NCC(C)C)S
Canonical_SMILES	CC(C/N=C(NCCc1ccccc1)/S)C
InChI	1/C13H20N2S/c1-11(2)10-15-13(16)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,14,15,16)/f/h14,16H
InChI_3D	1S/C13H20N2S/c1-11(2)10-15-13(16)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,14,15,16)
AuxInfo	1/1/N:8,9,1,2,3,4,5,10,12,11,13,6,7,15,14,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;;s10;s8s9s11;w7s11;s7s12;s7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-3.0981,6.6444,0;-3.4641,8.0104,0;0,3.0104,0;-1.7321,7.0104,0;0,4.0104,0;-2.5981,7.5104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6651,6.3944,0;-3.5311,6.8944,0;-3.3481,6.2114,0;-3.2141,8.4434,0;-3.7141,7.5774,0;-3.8971,8.2604,0;.5,3.0104,0;-.5,3.0104,0;-1.4821,7.4434,0;-1.9821,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-2.3481,7.9434,0;.433,5.2604,0;-2.1651,5.2604,0;
Duplicates	CHEMBL103822_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103822_p0_t0.sdf