CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13820_s0_p7 (11621)

Formula C₁₈H₂₃N₂O₂S

MW 331.45

InChIKey QTQPVLDZQVPLGV-YJTKYPPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.8973

PSA 50.2

MR 97.5067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.41843

PM7_Total_Energy_ev -3654.70718

PM7_Electronic_Energy_ev -31198.81239

PM7_Dipole_Debye 11.09988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.606

PM7_LUMO_Energy_ev -3.299

PM7_COSMO_Area_square_ang 316.27

PM7_COSMO_Volue_cubic_ang 401.27

PM7_Electron_Affinity_ev 3.299

PM7_Ionization_Energy_ev 11.606

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 6.685898188274948

OPENEYE_Name [(2~{S})-3-(5,5-dioxophenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2(=O)=O)CC(C)C[NH+](C)C

Canonical_SMILES C[NH+](C[C@H](CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C

InChI 1/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/fC18H23N2O2S/h19H/q+1

InChI_3D 1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,17,16,18,9,10,11,12,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/F:m/E:m/CRV:23.6/rA:46cCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s16s17;s9s10s16;s14s15s17;;;s11s12d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;3.2453,-2.2717,0;1.9609,-2.2705,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;

Duplicates DB13820_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.sdf

Formula	C₁₈H₂₃N₂O₂S
MW	331.45
InChIKey	QTQPVLDZQVPLGV-YJTKYPPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.8973
PSA	50.2
MR	97.5067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.41843
PM7_Total_Energy_ev	-3654.70718
PM7_Electronic_Energy_ev	-31198.81239
PM7_Dipole_Debye	11.09988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.606
PM7_LUMO_Energy_ev	-3.299
PM7_COSMO_Area_square_ang	316.27
PM7_COSMO_Volue_cubic_ang	401.27
PM7_Electron_Affinity_ev	3.299
PM7_Ionization_Energy_ev	11.606
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	6.685898188274948
OPENEYE_Name	[(2~{S})-3-(5,5-dioxophenothiazin-10-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2(=O)=O)CC(C)C[NH+](C)C
Canonical_SMILES	C[NH+](C[C@H](CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C
InChI	1/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/fC18H23N2O2S/h19H/q+1
InChI_3D	1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,17,16,18,9,10,11,12,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/F:m/E:m/CRV:23.6/rA:46cCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;s13s16s17;s9s10s16;s14s15s17;;;s11s12d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5959,2.5094,0;1.5905,4.504,0;2.5878,5.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5905,4.5067,0;3.2453,-2.2717,0;1.9609,-2.2705,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;1.5919,4.004,0;1.5892,5.004,0;1.0905,4.5027,0;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;3.0905,4.508,0;
Duplicates	DB13820_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p7.sdf