CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13794_p0 (11588)

Formula C₁₉H₂₂N₂O₃S

MW 358.45

InChIKey OOVJCSPCMCAXEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.0691

PSA 67.31

MR 102.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.45431

PM7_Total_Energy_ev -4064.911

PM7_Electronic_Energy_ev -32039.69669

PM7_Dipole_Debye 3.50182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 375.03

PM7_COSMO_Volue_cubic_ang 431.18

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 2.3065871335504884

OPENEYE_Name 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate

SMILES c1ccc2c(c1)N(c3ccccc3S2)C(=O)OCCOCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8478,8.502,0;2.5798,8.5067,0;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;.5989,8.0684,0;1.0966,8.9357,0;.4141,8.7509,0;2.3287,8.939,0;2.831,8.0743,0;3.0122,8.7578,0;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;

Duplicates DB13794_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.sdf

Formula	C₁₉H₂₂N₂O₃S
MW	358.45
InChIKey	OOVJCSPCMCAXEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.0691
PSA	67.31
MR	102.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.45431
PM7_Total_Energy_ev	-4064.911
PM7_Electronic_Energy_ev	-32039.69669
PM7_Dipole_Debye	3.50182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	375.03
PM7_COSMO_Volue_cubic_ang	431.18
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	2.3065871335504884
OPENEYE_Name	2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)OCCOCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8478,8.502,0;2.5798,8.5067,0;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;.5989,8.0684,0;1.0966,8.9357,0;.4141,8.7509,0;2.3287,8.939,0;2.831,8.0743,0;3.0122,8.7578,0;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;
Duplicates	DB13794_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13794_p0.sdf