CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13794_p7 (11589)

Formula C₁₉H₂₃N₂O₃S

MW 359.46

InChIKey OOVJCSPCMCAXEX-QQLRAGQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.652

PSA 68.51

MR 103.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.89329

PM7_Total_Energy_ev -4071.81692

PM7_Electronic_Energy_ev -32252.22409

PM7_Dipole_Debye 29.32983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -4.305

PM7_COSMO_Area_square_ang 383.53

PM7_COSMO_Volue_cubic_ang 436.36

PM7_Electron_Affinity_ev 4.305

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 5.476

PM7_Global_Hardness_ev 2.738

PM7_Global_Softness_ev 0.36523009495982467

PM7_Chemical_Potential_ev -7.043

PM7_Electronigativity_ev 7.043

PM7_Back_Donation_Energy_ev -0.6845

PM7_Electrophilicity_ev 9.058409240321403

OPENEYE_Name dimethyl-[2-[2-(phenothiazine-10-carbonyloxy)ethoxy]ethyl]ammonium

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

Canonical_SMILES C[NH+](CCOCCOC(=O)N1c2ccccc2Sc2c1cccc2)C

InChI 1/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1

InChI_3D 1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,16,17,19,18,9,10,11,12,13,21,20,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s16;;s18;s9s10s13;s14s15s16;d13;s13s18;s17s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;2.5985,1.5067,0;.7151,8.0017,0;1.7125,9.0044,0;1.7178,7.0044,0;1.7205,6.0044,0;1.7285,3.0044,0;1.7258,4.0044,0;2.6012,.5067,0;1.7151,8.0044,0;3.4632,2.009,0;1.7312,2.0044,0;1.7232,5.0044,0;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;.7165,7.5017,0;.7138,8.5017,0;.2151,8.0004,0;1.2125,9.003,0;2.2125,9.0057,0;1.7111,9.5044,0;1.2178,7.003,0;2.2178,7.0057,0;2.2205,6.0057,0;1.2205,6.003,0;2.2285,3.0057,0;1.2285,3.003,0;1.2258,4.003,0;2.2258,4.0057,0;2.2151,8.0057,0;

Duplicates DB13794_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.sdf

Formula	C₁₉H₂₃N₂O₃S
MW	359.46
InChIKey	OOVJCSPCMCAXEX-QQLRAGQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.652
PSA	68.51
MR	103.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.89329
PM7_Total_Energy_ev	-4071.81692
PM7_Electronic_Energy_ev	-32252.22409
PM7_Dipole_Debye	29.32983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-4.305
PM7_COSMO_Area_square_ang	383.53
PM7_COSMO_Volue_cubic_ang	436.36
PM7_Electron_Affinity_ev	4.305
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	5.476
PM7_Global_Hardness_ev	2.738
PM7_Global_Softness_ev	0.36523009495982467
PM7_Chemical_Potential_ev	-7.043
PM7_Electronigativity_ev	7.043
PM7_Back_Donation_Energy_ev	-0.6845
PM7_Electrophilicity_ev	9.058409240321403
OPENEYE_Name	dimethyl-[2-[2-(phenothiazine-10-carbonyloxy)ethoxy]ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)OCCOCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOCCOC(=O)N1c2ccccc2Sc2c1cccc2)C
InChI	1/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/p+1/fC19H23N2O3S/h20H/q+1
InChI_3D	1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,16,17,19,18,9,10,11,12,13,21,20,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s16;;s18;s9s10s13;s14s15s16;d13;s13s18;s17s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;2.5985,1.5067,0;.7151,8.0017,0;1.7125,9.0044,0;1.7178,7.0044,0;1.7205,6.0044,0;1.7285,3.0044,0;1.7258,4.0044,0;2.6012,.5067,0;1.7151,8.0044,0;3.4632,2.009,0;1.7312,2.0044,0;1.7232,5.0044,0;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;.7165,7.5017,0;.7138,8.5017,0;.2151,8.0004,0;1.2125,9.003,0;2.2125,9.0057,0;1.7111,9.5044,0;1.2178,7.003,0;2.2178,7.0057,0;2.2205,6.0057,0;1.2205,6.003,0;2.2285,3.0057,0;1.2285,3.003,0;1.2258,4.003,0;2.2258,4.0057,0;2.2151,8.0057,0;
Duplicates	DB13794_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p7.sdf