CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100957_s0_p0 (1009)

Formula C₁₅H₂₀N₂S

MW 260.4

InChIKey HTMKPBRDLJQYMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 4.0653

PSA 57.5

MR 80.4594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.17945

PM7_Total_Energy_ev -2660.99877

PM7_Electronic_Energy_ev -20145.04834

PM7_Dipole_Debye 3.60759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 278.48

PM7_COSMO_Volue_cubic_ang 341.82

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.1215

PM7_Electronigativity_ev 4.1215

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.0355616836429

OPENEYE_Name 2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]aniline

SMILES c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)N

Canonical_SMILES CN([C@@H](c1sccc1C)Cc1ccccc1N)C

InChI 1/C15H20N2S/c1-11-8-9-18-15(11)14(17(2)3)10-12-6-4-5-7-13(12)16/h4-9,14H,10,16H2,1-3H3

InChI_3D 1S/C15H20N2S/c1-11-8-9-18-15(11)14(17(2)3)10-12-6-4-5-7-13(12)16/h4-9,14H,10,16H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,5,6,14,8,7,9,15,10,16,17,18/E:(2,3)/rA:38cCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;s7;s10s14;s9;s12s13s15;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:6.0404,3.3969,0;6.7865,2.7311,0;5.0889,3.0892,0;6.579,1.7475,0;;-.3065,.9518,0;4.8814,2.1056,0;1.0015,0,0;5.6254,1.4298,0;1.3133,.9518,0;1.5883,-.8097,0;3.3409,3.1839,0;1.6929,2.651,0;3.9299,1.7979,0;2.9784,1.4902,0;5.419,.4513,0;2.6707,2.4417,0;.5008,1.5426,0;6.1436,3.8861,0;7.2616,2.887,0;4.7172,3.4237,0;6.9521,1.4146,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.712,2.8489,0;2.9698,3.519,0;3.676,3.555,0;1.5882,2.1621,0;1.7975,3.1399,0;1.2039,2.7557,0;4.0837,1.3222,0;3.7761,2.2737,0;3.1322,1.0145,0;5.7911,.1173,0;4.9437,.2961,0;

Duplicates CHEMBL100957_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.sdf

Formula	C₁₅H₂₀N₂S
MW	260.4
InChIKey	HTMKPBRDLJQYMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	4.0653
PSA	57.5
MR	80.4594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.17945
PM7_Total_Energy_ev	-2660.99877
PM7_Electronic_Energy_ev	-20145.04834
PM7_Dipole_Debye	3.60759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	278.48
PM7_COSMO_Volue_cubic_ang	341.82
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.1215
PM7_Electronigativity_ev	4.1215
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.0355616836429
OPENEYE_Name	2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]aniline
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)N
Canonical_SMILES	CN([C@@H](c1sccc1C)Cc1ccccc1N)C
InChI	1/C15H20N2S/c1-11-8-9-18-15(11)14(17(2)3)10-12-6-4-5-7-13(12)16/h4-9,14H,10,16H2,1-3H3
InChI_3D	1S/C15H20N2S/c1-11-8-9-18-15(11)14(17(2)3)10-12-6-4-5-7-13(12)16/h4-9,14H,10,16H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,5,6,14,8,7,9,15,10,16,17,18/E:(2,3)/rA:38cCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;s7;s10s14;s9;s12s13s15;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s16;/rC:6.0404,3.3969,0;6.7865,2.7311,0;5.0889,3.0892,0;6.579,1.7475,0;;-.3065,.9518,0;4.8814,2.1056,0;1.0015,0,0;5.6254,1.4298,0;1.3133,.9518,0;1.5883,-.8097,0;3.3409,3.1839,0;1.6929,2.651,0;3.9299,1.7979,0;2.9784,1.4902,0;5.419,.4513,0;2.6707,2.4417,0;.5008,1.5426,0;6.1436,3.8861,0;7.2616,2.887,0;4.7172,3.4237,0;6.9521,1.4146,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;3.712,2.8489,0;2.9698,3.519,0;3.676,3.555,0;1.5882,2.1621,0;1.7975,3.1399,0;1.2039,2.7557,0;4.0837,1.3222,0;3.7761,2.2737,0;3.1322,1.0145,0;5.7911,.1173,0;4.9437,.2961,0;
Duplicates	CHEMBL100957_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p0.sdf