CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6819_p7 (3076)

Formula C₁₅H₂₁N₂S

MW 261.4

InChIKey LDYJXVUOVPVZKA-LIGDARJBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 3.4

logP 1.8992

PSA 35.92

MR 81.5877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.21177

PM7_Total_Energy_ev -2667.30096

PM7_Electronic_Energy_ev -19559.89069

PM7_Dipole_Debye 16.39263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 304.22

PM7_COSMO_Volue_cubic_ang 343.43

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 6.762

PM7_Global_Hardness_ev 3.381

PM7_Global_Softness_ev 0.29577048210588586

PM7_Chemical_Potential_ev -7.52

PM7_Electronigativity_ev 7.52

PM7_Back_Donation_Energy_ev -0.84525

PM7_Electrophilicity_ev 8.362969535640342

OPENEYE_Name dimethyl-[2-[~{N}-(2-thienylmethyl)anilino]ethyl]ammonium

SMILES c1ccc(cc1)N(Cc2cccs2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(c1ccccc1)Cc1cccs1)C

InChI 1/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/p+1/fC15H21N2S/h16H/q+1

InChI_3D 1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,15,14,8,13,9,10,17,16,18/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s10;;s14;s9s13s14;s11s12s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:3.8463,4.5109,0;2.8939,4.206,0;4.5905,3.8429,0;;2.6835,3.223,0;4.3801,2.8599,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;1.3133,.9518,0;6.1131,.2989,0;6.1851,-1.1135,0;2.2648,1.2595,0;3.9585,.897,0;4.7007,.2268,0;3.2163,1.5672,0;5.4429,-.4433,0;.5008,1.5426,0;3.9509,4.9998,0;2.5233,4.5416,0;5.066,3.9974,0;-.2944,-.4041,0;2.2073,3.0706,0;4.7522,2.5259,0;1.2949,-.4049,0;-.7821,1.1061,0;6.4842,-.0362,0;5.742,.6339,0;6.4482,.67,0;6.5202,-.7424,0;5.85,-1.4846,0;6.5562,-1.4486,0;2.4186,.7837,0;2.1109,1.7352,0;4.2936,1.2681,0;3.6234,.5259,0;4.3656,-.1443,0;5.0358,.5979,0;5.1078,-.8145,0;

Duplicates ChEBI6819_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.sdf

Formula	C₁₅H₂₁N₂S
MW	261.4
InChIKey	LDYJXVUOVPVZKA-LIGDARJBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	3.4
logP	1.8992
PSA	35.92
MR	81.5877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.21177
PM7_Total_Energy_ev	-2667.30096
PM7_Electronic_Energy_ev	-19559.89069
PM7_Dipole_Debye	16.39263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	304.22
PM7_COSMO_Volue_cubic_ang	343.43
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	6.762
PM7_Global_Hardness_ev	3.381
PM7_Global_Softness_ev	0.29577048210588586
PM7_Chemical_Potential_ev	-7.52
PM7_Electronigativity_ev	7.52
PM7_Back_Donation_Energy_ev	-0.84525
PM7_Electrophilicity_ev	8.362969535640342
OPENEYE_Name	dimethyl-[2-[~{N}-(2-thienylmethyl)anilino]ethyl]ammonium
SMILES	c1ccc(cc1)N(Cc2cccs2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(c1ccccc1)Cc1cccs1)C
InChI	1/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/p+1/fC15H21N2S/h16H/q+1
InChI_3D	1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,15,14,8,13,9,10,17,16,18/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s10;;s14;s9s13s14;s11s12s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:3.8463,4.5109,0;2.8939,4.206,0;4.5905,3.8429,0;;2.6835,3.223,0;4.3801,2.8599,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;1.3133,.9518,0;6.1131,.2989,0;6.1851,-1.1135,0;2.2648,1.2595,0;3.9585,.897,0;4.7007,.2268,0;3.2163,1.5672,0;5.4429,-.4433,0;.5008,1.5426,0;3.9509,4.9998,0;2.5233,4.5416,0;5.066,3.9974,0;-.2944,-.4041,0;2.2073,3.0706,0;4.7522,2.5259,0;1.2949,-.4049,0;-.7821,1.1061,0;6.4842,-.0362,0;5.742,.6339,0;6.4482,.67,0;6.5202,-.7424,0;5.85,-1.4846,0;6.5562,-1.4486,0;2.4186,.7837,0;2.1109,1.7352,0;4.2936,1.2681,0;3.6234,.5259,0;4.3656,-.1443,0;5.0358,.5979,0;5.1078,-.8145,0;
Duplicates	ChEBI6819_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p7.sdf