CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110156_s0_p0_t0 (10957)

Formula C₁₆H₂₀N₂S

MW 272.41

InChIKey IQVBEPCXPPZDKU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.2874

PSA 54.4

MR 92.596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.19882

PM7_Total_Energy_ev -2783.29135

PM7_Electronic_Energy_ev -21520.76829

PM7_Dipole_Debye 2.88321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 293.06

PM7_COSMO_Volue_cubic_ang 347.78

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.863485268026866

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

SMILES c1cc2c3c(c1)N=C(C3CC(N(C2)CC(=C)C)C)S

Canonical_SMILES CC(=C)CN1Cc2cccc3c2[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)/f/h19H

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)/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:39cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.5827,2.0685,0;-1.5718,5.8859,0;-1.7797,4.9077,0;-.5738,2.6096,0;1.5053,3.4617,0;1.6691,2.4752,0;.6319,3.9487,0;-2.7307,4.5987,0;1.8029,5.2492,0;-1.0365,4.2386,0;2.4781,1.0739,0;-.2934,3.5694,0;3.4487,2.5685,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1.0962,6.0404,0;-1.9433,6.2204,0;-.9084,2.238,0;-1.0105,2.8531,0;1.6455,3.9416,0;2.0044,3.4318,0;1.1892,2.6154,0;.3441,4.3575,0;-2.8853,5.0742,0;-2.5762,4.1232,0;-3.2063,4.4442,0;2.1745,4.9146,0;1.4313,5.5837,0;2.1374,5.6207,0;-.702,4.6102,0;-1.3711,3.867,0;3.4487,3.0685,0;

Duplicates CHEMBL110156_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.sdf

Formula	C₁₆H₂₀N₂S
MW	272.41
InChIKey	IQVBEPCXPPZDKU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.2874
PSA	54.4
MR	92.596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.19882
PM7_Total_Energy_ev	-2783.29135
PM7_Electronic_Energy_ev	-21520.76829
PM7_Dipole_Debye	2.88321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	293.06
PM7_COSMO_Volue_cubic_ang	347.78
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.863485268026866
OPENEYE_Name	(1~{R},10~{S},11~{R})-11-methyl-10-(2-methylallyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraene-2-thiol
SMILES	c1cc2c3c(c1)N=C(C3CC(N(C2)CC(=C)C)C)S
Canonical_SMILES	CC(=C)CN1Cc2cccc3c2[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)/f/h19H
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)/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:39cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;2.5827,2.0685,0;-1.5718,5.8859,0;-1.7797,4.9077,0;-.5738,2.6096,0;1.5053,3.4617,0;1.6691,2.4752,0;.6319,3.9487,0;-2.7307,4.5987,0;1.8029,5.2492,0;-1.0365,4.2386,0;2.4781,1.0739,0;-.2934,3.5694,0;3.4487,2.5685,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-1.0962,6.0404,0;-1.9433,6.2204,0;-.9084,2.238,0;-1.0105,2.8531,0;1.6455,3.9416,0;2.0044,3.4318,0;1.1892,2.6154,0;.3441,4.3575,0;-2.8853,5.0742,0;-2.5762,4.1232,0;-3.2063,4.4442,0;2.1745,4.9146,0;1.4313,5.5837,0;2.1374,5.6207,0;-.702,4.6102,0;-1.3711,3.867,0;3.4487,3.0685,0;
Duplicates	CHEMBL110156_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110156_s0_p0_t0.sdf