CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100319_p0 (340)

Formula C₁₆H₁₆N₂S

MW 268.38

InChIKey UGPCCWBXQOIFRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.0761

PSA 42.6

MR 82.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.63991

PM7_Total_Energy_ev -2729.40865

PM7_Electronic_Energy_ev -20630.39881

PM7_Dipole_Debye 5.51093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 265.3

PM7_COSMO_Volue_cubic_ang 335.08

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.348479244039775

OPENEYE_Name 3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridine

SMILES c1ccc(cc1)CSCc2cnc3n2c(ccc3)C

Canonical_SMILES Cc1cccc2n1c(CSCc1ccccc1)cn2

InChI 1/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

InChI_3D 1S/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

AuxInfo 1/0/N:14,1,2,3,11,12,4,5,10,6,15,16,13,7,8,9,17,18,19/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;d10;s11;d12;s13;s7;s8;s6d9;s8s9s13;s15s16;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;/rC:4.5513,7.033,0;5.2226,6.2917,0;3.5725,6.8279,0;4.9119,5.3357,0;3.2619,5.8719,0;3.2858,.5022,0;3.93,5.121,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;.868,2.5137,0;3.621,4.1699,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;3.3119,3.2189,0;4.7058,7.5085,0;5.7115,6.3964,0;3.2385,7.2,0;5.2476,4.9651,0;2.7725,5.7694,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;4.0965,4.0154,0;3.1454,4.3245,0;2.5273,2.4224,0;3.4784,2.1133,0;

Duplicates CHEMBL100319_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.sdf

Formula	C₁₆H₁₆N₂S
MW	268.38
InChIKey	UGPCCWBXQOIFRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.0761
PSA	42.6
MR	82.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.63991
PM7_Total_Energy_ev	-2729.40865
PM7_Electronic_Energy_ev	-20630.39881
PM7_Dipole_Debye	5.51093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	265.3
PM7_COSMO_Volue_cubic_ang	335.08
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.348479244039775
OPENEYE_Name	3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridine
SMILES	c1ccc(cc1)CSCc2cnc3n2c(ccc3)C
Canonical_SMILES	Cc1cccc2n1c(CSCc1ccccc1)cn2
InChI	1/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChI_3D	1S/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
AuxInfo	1/0/N:14,1,2,3,11,12,4,5,10,6,15,16,13,7,8,9,17,18,19/E:(3,4)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;d10;s11;d12;s13;s7;s8;s6d9;s8s9s13;s15s16;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;/rC:4.5513,7.033,0;5.2226,6.2917,0;3.5725,6.8279,0;4.9119,5.3357,0;3.2619,5.8719,0;3.2858,.5022,0;3.93,5.121,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;.868,2.5137,0;3.621,4.1699,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;3.3119,3.2189,0;4.7058,7.5085,0;5.7115,6.3964,0;3.2385,7.2,0;5.2476,4.9651,0;2.7725,5.7694,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;4.0965,4.0154,0;3.1454,4.3245,0;2.5273,2.4224,0;3.4784,2.1133,0;
Duplicates	CHEMBL100319_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.sdf