CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13822_s0_p7 (11625)

Formula C₁₉H₂₄NO₂S

MW 330.46

InChIKey LAYVFLWAVIGDLK-XWAOZKSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 2.3204

PSA 59.2

MR 95.7435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.99959

PM7_Total_Energy_ev -3604.72306

PM7_Electronic_Energy_ev -29218.02604

PM7_Dipole_Debye 18.10994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.473

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 350.81

PM7_COSMO_Volue_cubic_ang 408.87

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.473

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -7.223

PM7_Electronigativity_ev 7.223

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 8.026419846153846

OPENEYE_Name 3-[(9~{S})-9-hydroxy-2-methoxy-thioxanthen-9-yl]propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(c3cc(ccc3S2)OC)(CCC[NH+](C)C)O

Canonical_SMILES COc1ccc2c(c1)[C@](O)(CCC[NH+](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/p+1/fC19H24NO2S/h20H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7452,2.9153,0;-.6273,4.3246,0;6.0824,1.5022,0;1.9555,1.2703,0;1.3098,2.0339,0;.6641,2.7975,0;.0184,3.561,0;3.724,1.849,0;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;-1.0681,3.2971,0;-1.127,2.5925,0;-.4224,2.5336,0;-1.0091,4.0018,0;-.2455,4.6475,0;-.9502,4.7064,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;1.5737,.9474,0;2.3373,1.5931,0;.928,1.711,0;1.6916,2.3567,0;.2823,2.4746,0;1.0459,3.1203,0;3.5523,2.3186,0;.4002,3.8839,0;

Duplicates DB13822_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.sdf

Formula	C₁₉H₂₄NO₂S
MW	330.46
InChIKey	LAYVFLWAVIGDLK-XWAOZKSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	2.3204
PSA	59.2
MR	95.7435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.99959
PM7_Total_Energy_ev	-3604.72306
PM7_Electronic_Energy_ev	-29218.02604
PM7_Dipole_Debye	18.10994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.473
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	350.81
PM7_COSMO_Volue_cubic_ang	408.87
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.473
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-7.223
PM7_Electronigativity_ev	7.223
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	8.026419846153846
OPENEYE_Name	3-[(9~{S})-9-hydroxy-2-methoxy-thioxanthen-9-yl]propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(c3cc(ccc3S2)OC)(CCC[NH+](C)C)O
Canonical_SMILES	COc1ccc2c(c1)[C@](O)(CCC[NH+](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/p+1/fC19H24NO2S/h20H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-.7452,2.9153,0;-.6273,4.3246,0;6.0824,1.5022,0;1.9555,1.2703,0;1.3098,2.0339,0;.6641,2.7975,0;.0184,3.561,0;3.724,1.849,0;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;-1.0681,3.2971,0;-1.127,2.5925,0;-.4224,2.5336,0;-1.0091,4.0018,0;-.2455,4.6475,0;-.9502,4.7064,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;1.5737,.9474,0;2.3373,1.5931,0;.928,1.711,0;1.6916,2.3567,0;.2823,2.4746,0;1.0459,3.1203,0;3.5523,2.3186,0;.4002,3.8839,0;
Duplicates	DB13822_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13822_s0_p7.sdf