CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13820_s0_p0 (11620)

Formula C₁₈H₂₂N₂O₂S

MW 330.44

InChIKey QTQPVLDZQVPLGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.3144

PSA 49

MR 96.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.07595

PM7_Total_Energy_ev -3646.74445

PM7_Electronic_Energy_ev -30520.85208

PM7_Dipole_Debye 7.25722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 315.77

PM7_COSMO_Volue_cubic_ang 401.51

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.386590349139532

OPENEYE_Name (2~{R})-3-(5,5-dioxophenothiazin-10-yl)-~{N},~{N},2-trimethyl-propan-1-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2(=O)=O)CC(C)CN(C)C

Canonical_SMILES CN(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

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/t14-/m1/s1

AuxInfo 1/0/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)/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;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;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;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;

Duplicates DB13820_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.sdf

Formula	C₁₈H₂₂N₂O₂S
MW	330.44
InChIKey	QTQPVLDZQVPLGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.3144
PSA	49
MR	96.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.07595
PM7_Total_Energy_ev	-3646.74445
PM7_Electronic_Energy_ev	-30520.85208
PM7_Dipole_Debye	7.25722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	315.77
PM7_COSMO_Volue_cubic_ang	401.51
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.386590349139532
OPENEYE_Name	(2~{R})-3-(5,5-dioxophenothiazin-10-yl)-~{N},~{N},2-trimethyl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2(=O)=O)CC(C)CN(C)C
Canonical_SMILES	CN(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
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/t14-/m1/s1
AuxInfo	1/0/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)/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4552,5.009,0;1.7232,5.0044,0;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;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;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;
Duplicates	DB13820_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13820_s0_p0.sdf