CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103745_s0_p7 (3859)

Formula C₁₆H₂₃N₂S

MW 275.43

InChIKey CSGRUBUTNNAYGE-YBPSZVRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 2.5995

PSA 44.71

MR 86.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.77294

PM7_Total_Energy_ev -2818.07385

PM7_Electronic_Energy_ev -22584.21241

PM7_Dipole_Debye 9.72882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.052

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 291.79

PM7_COSMO_Volue_cubic_ang 367.51

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 11.052

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -7.453

PM7_Electronigativity_ev 7.453

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 7.717033759377605

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

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

Canonical_SMILES CNc1ccccc1C[C@H](c1sccc1C)[NH+](C)C

InChI 1/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/p+1/fC16H23N2S/h18H/q+1

InChI_3D 1S/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,6,15,8,7,9,16,10,17,18,19/E:(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;s7;s10s15;s9s12;s13s14s16;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:.841,5.2658,0;1.5068,6.012,0;1.1487,4.3143,0;2.4904,5.8045,0;;-.3065,.9518,0;2.1323,4.1068,0;1.0015,0,0;2.8081,4.8509,0;1.3133,.9518,0;1.5883,-.8097,0;4.0971,3.6939,0;4.2376,.8464,0;3.5938,-.4127,0;2.6707,2.4417,0;2.9784,1.4902,0;3.7866,4.6445,0;3.2861,.5388,0;.5008,1.5426,0;.3517,5.369,0;1.3509,6.487,0;.8142,3.9427,0;2.8233,6.1776,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.6218,3.5387,0;4.5723,3.8491,0;4.2523,3.2186,0;4.0837,1.3222,0;4.3914,.3707,0;4.7133,1.0003,0;4.0695,-.2589,0;3.118,-.5666,0;3.7476,-.8885,0;3.1465,2.5956,0;2.195,2.2879,0;3.4541,1.6441,0;4.1206,5.0166,0;2.8103,.3849,0;

Duplicates CHEMBL103745_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.sdf

Formula	C₁₆H₂₃N₂S
MW	275.43
InChIKey	CSGRUBUTNNAYGE-YBPSZVRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	2.5995
PSA	44.71
MR	86.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.77294
PM7_Total_Energy_ev	-2818.07385
PM7_Electronic_Energy_ev	-22584.21241
PM7_Dipole_Debye	9.72882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.052
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	291.79
PM7_COSMO_Volue_cubic_ang	367.51
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	11.052
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-7.453
PM7_Electronigativity_ev	7.453
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	7.717033759377605
OPENEYE_Name	dimethyl-[(1~{R})-2-[2-(methylamino)phenyl]-1-(3-methyl-2-thienyl)ethyl]ammonium
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)[NH+](C)C)NC
Canonical_SMILES	CNc1ccccc1C[C@H](c1sccc1C)[NH+](C)C
InChI	1/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/p+1/fC16H23N2S/h18H/q+1
InChI_3D	1S/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,6,15,8,7,9,16,10,17,18,19/E:(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;s7;s10s15;s9s12;s13s14s16;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:.841,5.2658,0;1.5068,6.012,0;1.1487,4.3143,0;2.4904,5.8045,0;;-.3065,.9518,0;2.1323,4.1068,0;1.0015,0,0;2.8081,4.8509,0;1.3133,.9518,0;1.5883,-.8097,0;4.0971,3.6939,0;4.2376,.8464,0;3.5938,-.4127,0;2.6707,2.4417,0;2.9784,1.4902,0;3.7866,4.6445,0;3.2861,.5388,0;.5008,1.5426,0;.3517,5.369,0;1.3509,6.487,0;.8142,3.9427,0;2.8233,6.1776,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.6218,3.5387,0;4.5723,3.8491,0;4.2523,3.2186,0;4.0837,1.3222,0;4.3914,.3707,0;4.7133,1.0003,0;4.0695,-.2589,0;3.118,-.5666,0;3.7476,-.8885,0;3.1465,2.5956,0;2.195,2.2879,0;3.4541,1.6441,0;4.1206,5.0166,0;2.8103,.3849,0;
Duplicates	CHEMBL103745_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p7.sdf