CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100244_s0_p7 (265)

Formula C₁₇H₂₅N₂S

MW 289.46

InChIKey JHWYBQOJPBQFAX-DUHYXSRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 2.5508

PSA 35.92

MR 91.5197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.74946

PM7_Total_Energy_ev -2967.86045

PM7_Electronic_Energy_ev -24848.13605

PM7_Dipole_Debye 8.62247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.379

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 303.39

PM7_COSMO_Volue_cubic_ang 392.81

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 11.379

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -7.596

PM7_Electronigativity_ev 7.596

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 7.626118953211737

OPENEYE_Name [(1~{R})-2-[2-(dimethylamino)phenyl]-1-(3-methyl-2-thienyl)ethyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)CC(c2c(ccs2)C)[NH+](C)C)N(C)C

Canonical_SMILES C[NH+]([C@@H](c1sccc1C)Cc1ccccc1N(C)C)C

InChI 1/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/fC17H25N2S/h19H/q+1

InChI_3D 1S/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,17,10,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;;s7;s10s16;s9s12s13;s14s15s17;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:.3581,4.3214,0;1.024,5.0676,0;.6659,3.3699,0;2.0075,4.8601,0;;-.3065,.9518,0;1.6494,3.1625,0;1.0015,0,0;2.3252,3.9065,0;1.3133,.9518,0;2.0284,-1.417,0;3.9717,4.4443,0;3.6142,2.7495,0;3.524,.6157,0;2.8802,-.6435,0;1.9571,2.211,0;2.2648,1.2595,0;3.3037,3.7001,0;2.5725,.308,0;.5008,1.5426,0;-.1311,4.4246,0;.868,5.5426,0;.3313,2.9983,0;2.3404,5.2332,0;-.2944,-.4041,0;-.7821,1.1061,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;3.5996,4.7783,0;4.3438,4.1103,0;4.3057,4.8164,0;4.0895,2.9048,0;3.1389,2.5943,0;3.7694,2.2742,0;3.3701,1.0914,0;3.6778,.1399,0;3.9997,.7695,0;3.3559,-.4897,0;2.4044,-.7973,0;3.034,-1.1192,0;2.4328,2.3648,0;1.4814,2.0571,0;2.7405,1.4133,0;2.0967,.1542,0;

Duplicates CHEMBL100244_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.sdf

Formula	C₁₇H₂₅N₂S
MW	289.46
InChIKey	JHWYBQOJPBQFAX-DUHYXSRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	2.5508
PSA	35.92
MR	91.5197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.74946
PM7_Total_Energy_ev	-2967.86045
PM7_Electronic_Energy_ev	-24848.13605
PM7_Dipole_Debye	8.62247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.379
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	303.39
PM7_COSMO_Volue_cubic_ang	392.81
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	11.379
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-7.596
PM7_Electronigativity_ev	7.596
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	7.626118953211737
OPENEYE_Name	[(1~{R})-2-[2-(dimethylamino)phenyl]-1-(3-methyl-2-thienyl)ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)[NH+](C)C)N(C)C
Canonical_SMILES	C[NH+]([C@@H](c1sccc1C)Cc1ccccc1N(C)C)C
InChI	1/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/fC17H25N2S/h19H/q+1
InChI_3D	1S/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,17,10,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;;s7;s10s16;s9s12s13;s14s15s17;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:.3581,4.3214,0;1.024,5.0676,0;.6659,3.3699,0;2.0075,4.8601,0;;-.3065,.9518,0;1.6494,3.1625,0;1.0015,0,0;2.3252,3.9065,0;1.3133,.9518,0;2.0284,-1.417,0;3.9717,4.4443,0;3.6142,2.7495,0;3.524,.6157,0;2.8802,-.6435,0;1.9571,2.211,0;2.2648,1.2595,0;3.3037,3.7001,0;2.5725,.308,0;.5008,1.5426,0;-.1311,4.4246,0;.868,5.5426,0;.3313,2.9983,0;2.3404,5.2332,0;-.2944,-.4041,0;-.7821,1.1061,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;3.5996,4.7783,0;4.3438,4.1103,0;4.3057,4.8164,0;4.0895,2.9048,0;3.1389,2.5943,0;3.7694,2.2742,0;3.3701,1.0914,0;3.6778,.1399,0;3.9997,.7695,0;3.3559,-.4897,0;2.4044,-.7973,0;3.034,-1.1192,0;2.4328,2.3648,0;1.4814,2.0571,0;2.7405,1.4133,0;2.0967,.1542,0;
Duplicates	CHEMBL100244_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.sdf