CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106939_p7 (7368)

Formula C₁₆H₁₈N₃S

MW 284.4

InChIKey UVWLEPXXYOYDGR-BWJSWJFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.51738

PSA 79.55

MR 84.8601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.25323

PM7_Total_Energy_ev -2936.31867

PM7_Electronic_Energy_ev -21342.10201

PM7_Dipole_Debye 17.48202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev -4.083

PM7_COSMO_Area_square_ang 315.93

PM7_COSMO_Volue_cubic_ang 362.36

PM7_Electron_Affinity_ev 4.083

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -7.729

PM7_Electronigativity_ev 7.729

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 8.192188837081734

OPENEYE_Name [2-(2-amino-4-cyano-phenyl)sulfanylphenyl]methyl-dimethyl-ammonium

SMILES C(#N)c1ccc(c(c1)N)Sc2ccccc2C[NH+](C)C

Canonical_SMILES N#Cc1ccc(c(c1)N)Sc1ccccc1C[NH+](C)C

InChI 1/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/p+1/fC16H18N3S/h19H/q+1

InChI_3D 1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,2,3,5,6,4,7,8,1,16,9,10,11,12,13,17,18,19,20/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;s10;t1;s11;s14s15s16;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:-3.4731,5.7656,0;;-.8675,.4975,0;-2.61,4.2656,0;.8675,.4975,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;-4.3391,6.2656,0;-.0074,5.7681,0;2.6025,2.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.0434,4.0162,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;

Duplicates CHEMBL106939_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.sdf

Formula	C₁₆H₁₈N₃S
MW	284.4
InChIKey	UVWLEPXXYOYDGR-BWJSWJFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.51738
PSA	79.55
MR	84.8601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.25323
PM7_Total_Energy_ev	-2936.31867
PM7_Electronic_Energy_ev	-21342.10201
PM7_Dipole_Debye	17.48202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	-4.083
PM7_COSMO_Area_square_ang	315.93
PM7_COSMO_Volue_cubic_ang	362.36
PM7_Electron_Affinity_ev	4.083
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-7.729
PM7_Electronigativity_ev	7.729
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	8.192188837081734
OPENEYE_Name	[2-(2-amino-4-cyano-phenyl)sulfanylphenyl]methyl-dimethyl-ammonium
SMILES	C(#N)c1ccc(c(c1)N)Sc2ccccc2C[NH+](C)C
Canonical_SMILES	N#Cc1ccc(c(c1)N)Sc1ccccc1C[NH+](C)C
InChI	1/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/p+1/fC16H18N3S/h19H/q+1
InChI_3D	1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,2,3,5,6,4,7,8,1,16,9,10,11,12,13,17,18,19,20/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;s10;t1;s11;s14s15s16;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;/rC:-3.4731,5.7656,0;;-.8675,.4975,0;-2.61,4.2656,0;.8675,.4975,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;-4.3391,6.2656,0;-.0074,5.7681,0;2.6025,2.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;-3.0434,4.0162,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;
Duplicates	CHEMBL106939_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p7.sdf