CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109619_p0_t0 (10345)

Formula C₁₃H₁₈BrN₃S

MW 328.27

InChIKey WVVSECICMVLAQO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.48

logP 3.8007

PSA 66.76

MR 86.145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.36593

PM7_Total_Energy_ev -2796.6189

PM7_Electronic_Energy_ev -19241.32193

PM7_Dipole_Debye 3.71424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 319.74

PM7_COSMO_Volue_cubic_ang 355.97

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.6625282462057336

OPENEYE_Name 3-[(~{E})-1-(3-bromophenyl)ethylideneamino]-1,1-diethyl-isothiourea

SMILES c1cc(cc(c1)Br)C(=NN=C(N(CC)CC)S)C

Canonical_SMILES CCN(/C(=N/N=C(/c1cccc(c1)Br)C)/S)CC

InChI 1/C13H18BrN3S/c1-4-17(5-2)13(18)16-15-10(3)11-7-6-8-12(14)9-11/h6-9H,4-5H2,1-3H3,(H,16,18)/f/h18H

InChI_3D 1S/C13H18BrN3S/c1-4-17(5-2)13(18)16-15-10(3)11-7-6-8-12(14)9-11/h6-9H,4-5H2,1-3H3,(H,16,18)/b15-10+

AuxInfo 1/1/N:10,11,9,12,13,1,2,3,4,7,5,6,8,18,14,15,16,17/E:(1,2)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;;;s10;s11;w7;w8s14;s8s12s13;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;1.7313,-1.0038,0;6.9304,.9887,0;5.194,-2.0088,0;6.0636,.49,0;5.1954,-1.0088,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.681,1.4221,0;7.1798,.5553,0;7.3638,1.2381,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;6.313,.0566,0;5.8143,.9233,0;4.6954,-1.0081,0;5.6954,-1.0095,0;3.9004,1.7431,0;

Duplicates CHEMBL109619_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.sdf

Formula	C₁₃H₁₈BrN₃S
MW	328.27
InChIKey	WVVSECICMVLAQO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.48
logP	3.8007
PSA	66.76
MR	86.145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.36593
PM7_Total_Energy_ev	-2796.6189
PM7_Electronic_Energy_ev	-19241.32193
PM7_Dipole_Debye	3.71424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	319.74
PM7_COSMO_Volue_cubic_ang	355.97
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.6625282462057336
OPENEYE_Name	3-[(~{E})-1-(3-bromophenyl)ethylideneamino]-1,1-diethyl-isothiourea
SMILES	c1cc(cc(c1)Br)C(=NN=C(N(CC)CC)S)C
Canonical_SMILES	CCN(/C(=N/N=C(/c1cccc(c1)Br)C)/S)CC
InChI	1/C13H18BrN3S/c1-4-17(5-2)13(18)16-15-10(3)11-7-6-8-12(14)9-11/h6-9H,4-5H2,1-3H3,(H,16,18)/f/h18H
InChI_3D	1S/C13H18BrN3S/c1-4-17(5-2)13(18)16-15-10(3)11-7-6-8-12(14)9-11/h6-9H,4-5H2,1-3H3,(H,16,18)/b15-10+
AuxInfo	1/1/N:10,11,9,12,13,1,2,3,4,7,5,6,8,18,14,15,16,17/E:(1,2)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNSBrHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;;;s10;s11;w7;w8s14;s8s12s13;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;1.7313,-1.0038,0;6.9304,.9887,0;5.194,-2.0088,0;6.0636,.49,0;5.1954,-1.0088,0;2.5995,.495,0;3.4648,-.0063,0;5.1969,-.0088,0;4.333,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.681,1.4221,0;7.1798,.5553,0;7.3638,1.2381,0;5.694,-2.0095,0;4.694,-2.0081,0;5.1933,-2.5088,0;6.313,.0566,0;5.8143,.9233,0;4.6954,-1.0081,0;5.6954,-1.0095,0;3.9004,1.7431,0;
Duplicates	CHEMBL109619_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109619_p0_t0.sdf