CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13822_s0_p0 (11624)

Formula C₁₉H₂₃NO₂S

MW 329.46

InChIKey LAYVFLWAVIGDLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.7375

PSA 58

MR 94.4858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.36858

PM7_Total_Energy_ev -3597.44733

PM7_Electronic_Energy_ev -28805.80053

PM7_Dipole_Debye 0.35855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 349.27

PM7_COSMO_Volue_cubic_ang 405.32

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.179

PM7_Electronigativity_ev 4.179

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.2190649301143583

OPENEYE_Name (9~{S})-9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol

SMILES c1ccc2c(c1)C(c3cc(ccc3S2)OC)(CCCN(C)C)O

Canonical_SMILES COc1ccc2c(c1)[C@](O)(CCCN(C)C)c1c(S2)cccc1

InChI 1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3

InChI_3D 1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,18,3,5,4,6,17,19,7,10,8,9,11,12,13,20,21,22,23/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;;;;s13;s17;s18;s14s15s19;s13;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;-1.45,3.9563,0;-.1275,5.0747,0;6.0824,1.5022,0;1.4712,1.843,0;.8255,2.6066,0;.1798,3.3702,0;-.4659,4.1337,0;3.2428,1.2737,0;6.0818,.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;-1.3613,3.4643,0;-1.5387,4.4484,0;-1.9421,3.8676,0;-.598,5.2439,0;.343,4.9055,0;.0418,5.5452,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;1.0894,1.5201,0;1.853,2.1658,0;.4437,2.2837,0;1.2073,2.9294,0;-.202,3.0473,0;.5616,3.693,0;3.0711,1.7433,0;

Duplicates DB13822_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.sdf

Formula	C₁₉H₂₃NO₂S
MW	329.46
InChIKey	LAYVFLWAVIGDLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.7375
PSA	58
MR	94.4858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.36858
PM7_Total_Energy_ev	-3597.44733
PM7_Electronic_Energy_ev	-28805.80053
PM7_Dipole_Debye	0.35855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	349.27
PM7_COSMO_Volue_cubic_ang	405.32
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.179
PM7_Electronigativity_ev	4.179
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.2190649301143583
OPENEYE_Name	(9~{S})-9-[3-(dimethylamino)propyl]-2-methoxy-thioxanthen-9-ol
SMILES	c1ccc2c(c1)C(c3cc(ccc3S2)OC)(CCCN(C)C)O
Canonical_SMILES	COc1ccc2c(c1)[C@](O)(CCCN(C)C)c1c(S2)cccc1
InChI	1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
InChI_3D	1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,18,3,5,4,6,17,19,7,10,8,9,11,12,13,20,21,22,23/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;;;;s13;s17;s18;s14s15s19;s13;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;-1.45,3.9563,0;-.1275,5.0747,0;6.0824,1.5022,0;1.4712,1.843,0;.8255,2.6066,0;.1798,3.3702,0;-.4659,4.1337,0;3.2428,1.2737,0;6.0818,.5022,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;-1.3613,3.4643,0;-1.5387,4.4484,0;-1.9421,3.8676,0;-.598,5.2439,0;.343,4.9055,0;.0418,5.5452,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;1.0894,1.5201,0;1.853,2.1658,0;.4437,2.2837,0;1.2073,2.9294,0;-.202,3.0473,0;.5616,3.693,0;3.0711,1.7433,0;
Duplicates	DB13822_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p0.sdf