CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6819_p0 (3075)

Formula C₁₅H₂₀N₂S

MW 260.4

InChIKey LDYJXVUOVPVZKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.3163

PSA 34.72

MR 80.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.65995

PM7_Total_Energy_ev -2660.29279

PM7_Electronic_Energy_ev -19208.63182

PM7_Dipole_Debye 3.26356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 303.04

PM7_COSMO_Volue_cubic_ang 341.53

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.3007474890973967

OPENEYE_Name ~{N},~{N}-dimethyl-~{N}'-phenyl-~{N}'-(2-thienylmethyl)ethane-1,2-diamine

SMILES c1ccc(cc1)N(Cc2cccs2)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4506,-.4503,0;4.5,-.7608,0;5.6627,.527,0;;3.7539,-.0871,0;4.9167,1.2006,0;1.0015,0,0;-.3065,.9518,0;3.9585,.897,0;1.3133,.9518,0;3.1019,5.1709,0;4.7956,4.8084,0;2.2648,1.2595,0;3.4256,2.545,0;3.6348,3.5229,0;3.2163,1.5672,0;3.8441,4.5007,0;.5008,1.5426,0;5.8217,-.7854,0;4.3961,-1.2498,0;6.1387,.6801,0;-.2944,-.4041,0;3.2786,-.2424,0;5.0228,1.6892,0;1.2949,-.4049,0;-.7821,1.1061,0;2.7668,4.7998,0;3.437,5.542,0;2.7308,5.506,0;4.6418,5.2842,0;4.9495,4.3327,0;5.2714,4.9623,0;2.1109,1.7352,0;2.4186,.7837,0;3.9145,2.4404,0;2.9366,2.6497,0;3.1459,3.6275,0;4.1238,3.4182,0;

Duplicates ChEBI6819_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.sdf

Formula	C₁₅H₂₀N₂S
MW	260.4
InChIKey	LDYJXVUOVPVZKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.3163
PSA	34.72
MR	80.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.65995
PM7_Total_Energy_ev	-2660.29279
PM7_Electronic_Energy_ev	-19208.63182
PM7_Dipole_Debye	3.26356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	303.04
PM7_COSMO_Volue_cubic_ang	341.53
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.3007474890973967
OPENEYE_Name	~{N},~{N}-dimethyl-~{N}'-phenyl-~{N}'-(2-thienylmethyl)ethane-1,2-diamine
SMILES	c1ccc(cc1)N(Cc2cccs2)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4506,-.4503,0;4.5,-.7608,0;5.6627,.527,0;;3.7539,-.0871,0;4.9167,1.2006,0;1.0015,0,0;-.3065,.9518,0;3.9585,.897,0;1.3133,.9518,0;3.1019,5.1709,0;4.7956,4.8084,0;2.2648,1.2595,0;3.4256,2.545,0;3.6348,3.5229,0;3.2163,1.5672,0;3.8441,4.5007,0;.5008,1.5426,0;5.8217,-.7854,0;4.3961,-1.2498,0;6.1387,.6801,0;-.2944,-.4041,0;3.2786,-.2424,0;5.0228,1.6892,0;1.2949,-.4049,0;-.7821,1.1061,0;2.7668,4.7998,0;3.437,5.542,0;2.7308,5.506,0;4.6418,5.2842,0;4.9495,4.3327,0;5.2714,4.9623,0;2.1109,1.7352,0;2.4186,.7837,0;3.9145,2.4404,0;2.9366,2.6497,0;3.1459,3.6275,0;4.1238,3.4182,0;
Duplicates	ChEBI6819_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6819_p0.sdf