CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110156_s0_p7_t0 (10958)

Formula C₁₆H₂₁N₂S

MW 273.42

InChIKey IQVBEPCXPPZDKU-LOUZBJDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.5016

PSA 55.6

MR 93.5587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.45837

PM7_Total_Energy_ev -2790.69933

PM7_Electronic_Energy_ev -21895.76219

PM7_Dipole_Debye 8.76113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.559

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 295.23

PM7_COSMO_Volue_cubic_ang 349.48

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 11.559

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -7.764

PM7_Electronigativity_ev 7.764

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 7.941988932806324

OPENEYE_Name (1~{R},10~{S},11~{R})-11-methyl-10-(2-methylallyl)-3-aza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraene-2-thiol

SMILES c1cc2c3c(c1)N=C(C3CC([NH+](C2)CC(=C)C)C)S

Canonical_SMILES CC(=C)C[N@H+]1Cc2cccc3c2[C@@H](C[C@H]1C)C(=N3)S

InChI 1/C16H20N2S/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)/p+1/fC16H21N2S/h18-19H/q+1

InChI_3D 1S/C16H20N2S/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:8,14,15,1,2,3,11,16,10,9,13,4,12,6,5,7,17,18,19/F:m/rA:40cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;s4;;s5s7s11;s11;s9;s13;s9;s6d7;s10s13s16;s7;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.5827,2.0685,0;-3.5894,2.8993,0;-3.0385,3.7339,0;-.5738,2.6096,0;1.5053,3.4617,0;1.6691,2.4752,0;.6319,3.9487,0;-3.4858,4.6283,0;-.3754,5.3797,0;-2.0403,3.6741,0;2.4781,1.0739,0;-.2934,3.5694,0;3.4487,2.5685,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-3.3657,2.4521,0;-4.0885,2.9292,0;-.9084,2.238,0;-1.0105,2.8531,0;1.6455,3.9416,0;2.0044,3.4318,0;1.1892,2.6154,0;.9665,4.3202,0;-3.0386,4.8519,0;-3.933,4.4046,0;-3.7094,5.0755,0;.0334,5.6675,0;-.7843,5.0919,0;-.6632,5.7885,0;-2.0104,4.1732,0;-2.0702,3.175,0;3.4487,3.0685,0;-.3753,4.0627,0;

Duplicates CHEMBL110156_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.sdf

Formula	C₁₆H₂₁N₂S
MW	273.42
InChIKey	IQVBEPCXPPZDKU-LOUZBJDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.5016
PSA	55.6
MR	93.5587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.45837
PM7_Total_Energy_ev	-2790.69933
PM7_Electronic_Energy_ev	-21895.76219
PM7_Dipole_Debye	8.76113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.559
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	295.23
PM7_COSMO_Volue_cubic_ang	349.48
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	11.559
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-7.764
PM7_Electronigativity_ev	7.764
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	7.941988932806324
OPENEYE_Name	(1~{R},10~{S},11~{R})-11-methyl-10-(2-methylallyl)-3-aza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraene-2-thiol
SMILES	c1cc2c3c(c1)N=C(C3CC([NH+](C2)CC(=C)C)C)S
Canonical_SMILES	CC(=C)C[N@H+]1Cc2cccc3c2[C@@H](C[C@H]1C)C(=N3)S
InChI	1/C16H20N2S/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)/p+1/fC16H21N2S/h18-19H/q+1
InChI_3D	1S/C16H20N2S/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:8,14,15,1,2,3,11,16,10,9,13,4,12,6,5,7,17,18,19/F:m/rA:40cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d8;s4;;s5s7s11;s11;s9;s13;s9;s6d7;s10s13s16;s7;s1;s2;s3;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.5827,2.0685,0;-3.5894,2.8993,0;-3.0385,3.7339,0;-.5738,2.6096,0;1.5053,3.4617,0;1.6691,2.4752,0;.6319,3.9487,0;-3.4858,4.6283,0;-.3754,5.3797,0;-2.0403,3.6741,0;2.4781,1.0739,0;-.2934,3.5694,0;3.4487,2.5685,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-3.3657,2.4521,0;-4.0885,2.9292,0;-.9084,2.238,0;-1.0105,2.8531,0;1.6455,3.9416,0;2.0044,3.4318,0;1.1892,2.6154,0;.9665,4.3202,0;-3.0386,4.8519,0;-3.933,4.4046,0;-3.7094,5.0755,0;.0334,5.6675,0;-.7843,5.0919,0;-.6632,5.7885,0;-2.0104,4.1732,0;-2.0702,3.175,0;3.4487,3.0685,0;-.3753,4.0627,0;
Duplicates	CHEMBL110156_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p7_t0.sdf