CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106939_p0 (7367)

Formula C₁₆H₁₇N₃S

MW 283.39

InChIKey UVWLEPXXYOYDGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 3.34

logP 3.93448

PSA 78.35

MR 83.6024

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.07022

PM7_Total_Energy_ev -2929.0468

PM7_Electronic_Energy_ev -20935.92545

PM7_Dipole_Debye 4.95964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 314.13

PM7_COSMO_Volue_cubic_ang 359.07

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 2.898797675180092

OPENEYE_Name 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-benzonitrile

SMILES C(#N)c1ccc(c(c1)N)Sc2ccccc2CN(C)C

Canonical_SMILES N#Cc1ccc(c(c1)N)Sc1ccccc1CN(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

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

AuxInfo 1/0/N:14,15,2,3,5,6,4,7,8,1,16,9,10,11,12,13,17,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/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;3.467,1.995,0;2.6054,3.4976,0;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;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;

Duplicates CHEMBL106939_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.sdf

Formula	C₁₆H₁₇N₃S
MW	283.39
InChIKey	UVWLEPXXYOYDGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	3.34
logP	3.93448
PSA	78.35
MR	83.6024
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.07022
PM7_Total_Energy_ev	-2929.0468
PM7_Electronic_Energy_ev	-20935.92545
PM7_Dipole_Debye	4.95964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	314.13
PM7_COSMO_Volue_cubic_ang	359.07
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	2.898797675180092
OPENEYE_Name	3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-benzonitrile
SMILES	C(#N)c1ccc(c(c1)N)Sc2ccccc2CN(C)C
Canonical_SMILES	N#Cc1ccc(c(c1)N)Sc1ccccc1CN(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
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
AuxInfo	1/0/N:14,15,2,3,5,6,4,7,8,1,16,9,10,11,12,13,17,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/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;/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;3.467,1.995,0;2.6054,3.4976,0;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;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;
Duplicates	CHEMBL106939_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106939_p0.sdf