CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16022_p7 (12737)

Formula C₁₄H₂₀N₃S

MW 262.39

InChIKey RCGYDFVCAAKKNG-VSMILQNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 1.2942

PSA 48.81

MR 79.3827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.57604

PM7_Total_Energy_ev -2717.60588

PM7_Electronic_Energy_ev -20519.81427

PM7_Dipole_Debye 6.19033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.916

PM7_LUMO_Energy_ev -3.393

PM7_COSMO_Area_square_ang 284.25

PM7_COSMO_Volue_cubic_ang 339.68

PM7_Electron_Affinity_ev 3.393

PM7_Ionization_Energy_ev 11.916

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -7.6545

PM7_Electronigativity_ev 7.6545

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 6.874500791974657

OPENEYE_Name dimethyl-[2-[2-pyridyl(3-thienylmethyl)amino]ethyl]ammonium

SMILES c1ccnc(c1)N(Cc2ccsc2)CC[NH+](C)C

Canonical_SMILES C[NH+](CCN(c1ccccn1)Cc1cscc1)C

InChI 1/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3/p+1/fC14H20N3S/h16H/q+1

InChI_3D 1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3/p+1

AuxInfo 1/1/N:10,11,1,2,3,4,5,14,13,6,12,7,8,9,15,17,16,18/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;;;s8;;s13;d5s9;s9s12s13;s10s11s14;s6s7;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.5646,-.0014,0;-.8675,1.5027,0;4.5424,-.2108,0;4.3798,1.4008,0;3.4641,.995,0;.8675,1.5027,0;2.7438,4.9972,0;1.7468,6.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.0492,.6517,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1921,-.3349,0;-1.3012,1.7514,0;4.7437,-.6685,0;4.4851,1.8896,0;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;

Duplicates DB16022_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.sdf

Formula	C₁₄H₂₀N₃S
MW	262.39
InChIKey	RCGYDFVCAAKKNG-VSMILQNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	1.2942
PSA	48.81
MR	79.3827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.57604
PM7_Total_Energy_ev	-2717.60588
PM7_Electronic_Energy_ev	-20519.81427
PM7_Dipole_Debye	6.19033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.916
PM7_LUMO_Energy_ev	-3.393
PM7_COSMO_Area_square_ang	284.25
PM7_COSMO_Volue_cubic_ang	339.68
PM7_Electron_Affinity_ev	3.393
PM7_Ionization_Energy_ev	11.916
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-7.6545
PM7_Electronigativity_ev	7.6545
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	6.874500791974657
OPENEYE_Name	dimethyl-[2-[2-pyridyl(3-thienylmethyl)amino]ethyl]ammonium
SMILES	c1ccnc(c1)N(Cc2ccsc2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCN(c1ccccn1)Cc1cscc1)C
InChI	1/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3/p+1/fC14H20N3S/h16H/q+1
InChI_3D	1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3/p+1
AuxInfo	1/1/N:10,11,1,2,3,4,5,14,13,6,12,7,8,9,15,17,16,18/E:(1,2)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;;;s8;;s13;d5s9;s9s12s13;s10s11s14;s6s7;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;3.5646,-.0014,0;-.8675,1.5027,0;4.5424,-.2108,0;4.3798,1.4008,0;3.4641,.995,0;.8675,1.5027,0;2.7438,4.9972,0;1.7468,6.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;1.735,2.0001,0;1.7438,5.0001,0;5.0492,.6517,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.1921,-.3349,0;-1.3012,1.7514,0;4.7437,-.6685,0;4.4851,1.8896,0;2.7424,4.4972,0;2.7453,5.4972,0;3.2438,4.9957,0;1.2468,6.0016,0;2.2468,5.9987,0;1.7483,6.5001,0;2.8508,1.9299,0;2.3483,1.0653,0;1.2379,3.0016,0;2.2379,2.9987,0;2.2409,3.9987,0;1.2409,4.0016,0;1.2438,5.0016,0;
Duplicates	DB16022_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16022_p7.sdf