CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100957_s0_p7 (1010)

Formula C₁₅H₂₁N₂S

MW 261.4

InChIKey HTMKPBRDLJQYMK-ASXXMVBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.6482

PSA 58.7

MR 81.7171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.16338

PM7_Total_Energy_ev -2668.31024

PM7_Electronic_Energy_ev -20499.3766

PM7_Dipole_Debye 8.69769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.686

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 280.52

PM7_COSMO_Volue_cubic_ang 345.81

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.686

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 7.750119094866214

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

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

Canonical_SMILES C[NH+]([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/p+1/fC15H21N2S/h17H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,14,8,7,9,15,10,16,17,18/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:1.0717,4.5522,0;1.7376,5.2983,0;1.3795,3.6007,0;2.7211,5.0909,0;;-.3065,.9518,0;2.363,3.3932,0;1.0015,0,0;3.0389,4.1373,0;1.3133,.9518,0;1.5883,-.8097,0;4.2376,.8464,0;3.5938,-.4127,0;2.6707,2.4417,0;2.9784,1.4902,0;4.0173,3.9309,0;3.2861,.5388,0;.5008,1.5426,0;.5825,4.6554,0;1.5816,5.7734,0;1.045,3.2291,0;3.054,5.4639,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;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;4.3513,4.303,0;4.1726,3.4556,0;2.8103,.3849,0;

Duplicates CHEMBL100957_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.sdf

Formula	C₁₅H₂₁N₂S
MW	261.4
InChIKey	HTMKPBRDLJQYMK-ASXXMVBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.6482
PSA	58.7
MR	81.7171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.16338
PM7_Total_Energy_ev	-2668.31024
PM7_Electronic_Energy_ev	-20499.3766
PM7_Dipole_Debye	8.69769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.686
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	280.52
PM7_COSMO_Volue_cubic_ang	345.81
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.686
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	7.750119094866214
OPENEYE_Name	[(1~{R})-2-(2-aminophenyl)-1-(3-methyl-2-thienyl)ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)[NH+](C)C)N
Canonical_SMILES	C[NH+]([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/p+1/fC15H21N2S/h17H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,14,8,7,9,15,10,16,17,18/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:1.0717,4.5522,0;1.7376,5.2983,0;1.3795,3.6007,0;2.7211,5.0909,0;;-.3065,.9518,0;2.363,3.3932,0;1.0015,0,0;3.0389,4.1373,0;1.3133,.9518,0;1.5883,-.8097,0;4.2376,.8464,0;3.5938,-.4127,0;2.6707,2.4417,0;2.9784,1.4902,0;4.0173,3.9309,0;3.2861,.5388,0;.5008,1.5426,0;.5825,4.6554,0;1.5816,5.7734,0;1.045,3.2291,0;3.054,5.4639,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;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;4.3513,4.303,0;4.1726,3.4556,0;2.8103,.3849,0;
Duplicates	CHEMBL100957_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100957_s0_p7.sdf