CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105512_s0_p0 (5717)

Formula C₁₃H₂₃N₃S

MW 253.4

InChIKey ABRFKTAFRQVZBR-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.2858

PSA 70.39

MR 75.6884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.96821

PM7_Total_Energy_ev -2642.84511

PM7_Electronic_Energy_ev -19608.90059

PM7_Dipole_Debye 0.63847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 287.77

PM7_COSMO_Volue_cubic_ang 331.59

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.423342571282445

OPENEYE_Name (6~{S})-~{N}6,~{N}6-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

SMILES c12c(sc(n1)N)CC(CC2)N(CCC)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)sc(n2)N)CCC

InChI 1/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,6,4,12,13,5,7,1,2,3,15,14,16,17/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;;s8;s9;s10;s11;s1d3;s3;s7s12s13;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.6557,2.9929,0;-2.7433,-2.1226,0;-3.0114,2.2281,0;-2.4031,-1.1822,0;-2.3671,1.4633,0;-2.063,-.2418,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-3.2135,-1.9525,0;-2.2731,-2.2927,0;-2.9134,-2.5928,0;-2.629,2.5502,0;-3.3938,1.9059,0;-1.933,-1.3523,0;-2.8733,-1.0121,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-1.5928,-.4119,0;-2.5332,-.0718,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates CHEMBL105512_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.sdf

Formula	C₁₃H₂₃N₃S
MW	253.4
InChIKey	ABRFKTAFRQVZBR-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.2858
PSA	70.39
MR	75.6884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.96821
PM7_Total_Energy_ev	-2642.84511
PM7_Electronic_Energy_ev	-19608.90059
PM7_Dipole_Debye	0.63847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	287.77
PM7_COSMO_Volue_cubic_ang	331.59
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.423342571282445
OPENEYE_Name	(6~{S})-~{N}6,~{N}6-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILES	c12c(sc(n1)N)CC(CC2)N(CCC)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)sc(n2)N)CCC
InChI	1/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,6,4,12,13,5,7,1,2,3,15,14,16,17/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5s6;;;s8;s9;s10;s11;s1d3;s3;s7s12s13;s2s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;/rC:1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-3.6557,2.9929,0;-2.7433,-2.1226,0;-3.0114,2.2281,0;-2.4031,-1.1822,0;-2.3671,1.4633,0;-2.063,-.2418,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;-3.2733,3.315,0;-4.0381,2.6707,0;-3.9778,3.3752,0;-3.2135,-1.9525,0;-2.2731,-2.2927,0;-2.9134,-2.5928,0;-2.629,2.5502,0;-3.3938,1.9059,0;-1.933,-1.3523,0;-2.8733,-1.0121,0;-1.9847,1.7854,0;-2.7495,1.1412,0;-1.5928,-.4119,0;-2.5332,-.0718,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	CHEMBL105512_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105512_s0_p0.sdf