CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00476_p7 (497)

Formula C₁₈H₂₀NOS

MW 298.42

InChIKey ZEUITGRIYCTCEM-UYZZDVGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 3.6047

PSA 54.08

MR 91.2844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.03802

PM7_Total_Energy_ev -3131.32857

PM7_Electronic_Energy_ev -24201.61416

PM7_Dipole_Debye 15.93802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.924

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 320.64

PM7_COSMO_Volue_cubic_ang 374.3

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 10.924

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 7.854041981737765

OPENEYE_Name methyl-[(3~{S})-3-(1-naphthyloxy)-3-(2-thienyl)propyl]ammonium

SMILES c1ccc2c(c1)cccc2OC(c3cccs3)CC[NH2+]C

Canonical_SMILES C[NH2+]CC[C@@H](c1cccs1)Oc1cccc2c1cccc2

InChI 1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/p+1/fC18H20NOS/h19H/q+1

InChI_3D 1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,16,17,10,11,12,13,18,14,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;d4;d5s7;d6s11;d8s12;d9;;;s16;s14s16;s15s17;s13s18;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:2.9188,6.6039,0;2.2468,5.8557,0;5.5026,4.2804,0;;3.8971,6.3943,0;2.5532,4.8979,0;5.1894,5.2353,0;4.8296,3.5331,0;1.0015,0,0;-.3065,.9518,0;4.2112,5.4432,0;3.5382,4.6958,0;3.8435,3.7406,0;1.3133,.9518,0;4.8529,-1.0565,0;3.9299,1.7979,0;4.2376,.8464,0;2.9784,1.4902,0;4.5453,-.105,0;2.6707,2.4417,0;.5008,1.5426,0;2.7644,7.0795,0;1.7579,5.9604,0;5.9918,4.1772,0;-.2944,-.4041,0;4.2311,6.7664,0;2.2191,4.5259,0;5.5234,5.6073,0;4.9846,3.0577,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3287,-.9027,0;4.3772,-1.2104,0;5.0068,-1.5323,0;3.7761,2.2737,0;4.4056,1.9518,0;4.7133,1.0003,0;3.7618,.6926,0;3.1322,1.0145,0;4.0695,-.2589,0;5.021,.0488,0;

Duplicates DB00476_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.sdf

Formula	C₁₈H₂₀NOS
MW	298.42
InChIKey	ZEUITGRIYCTCEM-UYZZDVGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	3.6047
PSA	54.08
MR	91.2844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.03802
PM7_Total_Energy_ev	-3131.32857
PM7_Electronic_Energy_ev	-24201.61416
PM7_Dipole_Debye	15.93802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.924
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	320.64
PM7_COSMO_Volue_cubic_ang	374.3
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	10.924
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	7.854041981737765
OPENEYE_Name	methyl-[(3~{S})-3-(1-naphthyloxy)-3-(2-thienyl)propyl]ammonium
SMILES	c1ccc2c(c1)cccc2OC(c3cccs3)CC[NH2+]C
Canonical_SMILES	C[NH2+]CC[C@@H](c1cccs1)Oc1cccc2c1cccc2
InChI	1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/p+1/fC18H20NOS/h19H/q+1
InChI_3D	1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,16,17,10,11,12,13,18,14,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;d4;d5s7;d6s11;d8s12;d9;;;s16;s14s16;s15s17;s13s18;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:2.9188,6.6039,0;2.2468,5.8557,0;5.5026,4.2804,0;;3.8971,6.3943,0;2.5532,4.8979,0;5.1894,5.2353,0;4.8296,3.5331,0;1.0015,0,0;-.3065,.9518,0;4.2112,5.4432,0;3.5382,4.6958,0;3.8435,3.7406,0;1.3133,.9518,0;4.8529,-1.0565,0;3.9299,1.7979,0;4.2376,.8464,0;2.9784,1.4902,0;4.5453,-.105,0;2.6707,2.4417,0;.5008,1.5426,0;2.7644,7.0795,0;1.7579,5.9604,0;5.9918,4.1772,0;-.2944,-.4041,0;4.2311,6.7664,0;2.2191,4.5259,0;5.5234,5.6073,0;4.9846,3.0577,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3287,-.9027,0;4.3772,-1.2104,0;5.0068,-1.5323,0;3.7761,2.2737,0;4.4056,1.9518,0;4.7133,1.0003,0;3.7618,.6926,0;3.1322,1.0145,0;4.0695,-.2589,0;5.021,.0488,0;
Duplicates	DB00476_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p7.sdf