CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13672_s0_p0 (11447)

Formula C₁₇H₁₈N₂OS

MW 298.4

InChIKey POZJNEBUHLZROM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.831

PSA 48.85

MR 90.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.27779

PM7_Total_Energy_ev -3174.84194

PM7_Electronic_Energy_ev -24541.32606

PM7_Dipole_Debye 3.5229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.76

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 304.41

PM7_COSMO_Volue_cubic_ang 358.45

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 7.76

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.0485

PM7_Electronigativity_ev 4.0485

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 2.2080496093223765

OPENEYE_Name (2~{S})-2-(dimethylamino)-1-phenothiazin-10-yl-propan-1-one

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

Canonical_SMILES CN([C@H](C(=O)N1c2ccccc2Sc2c1cccc2)C)C

InChI 1/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3

InChI_3D 1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:39cCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s14;s9s10s13;s15s16s17;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/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;.8638,2.5021,0;3.2289,2.8744,0;1.7265,3.7364,0;1.7312,2.0044,0;2.6012,.5067,0;2.2289,2.8717,0;3.4632,2.009,0;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;1.1127,2.9357,0;.4301,2.7509,0;.615,2.0684,0;3.2302,2.3744,0;3.2275,3.3744,0;3.7288,2.8757,0;1.2942,3.4853,0;2.1589,3.9876,0;1.4754,4.1688,0;1.4823,1.5707,0;

Duplicates DB13672_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.sdf

Formula	C₁₇H₁₈N₂OS
MW	298.4
InChIKey	POZJNEBUHLZROM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.831
PSA	48.85
MR	90.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.27779
PM7_Total_Energy_ev	-3174.84194
PM7_Electronic_Energy_ev	-24541.32606
PM7_Dipole_Debye	3.5229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.76
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	304.41
PM7_COSMO_Volue_cubic_ang	358.45
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	7.76
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.0485
PM7_Electronigativity_ev	4.0485
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	2.2080496093223765
OPENEYE_Name	(2~{S})-2-(dimethylamino)-1-phenothiazin-10-yl-propan-1-one
SMILES	c1ccc2c(c1)N(c3ccccc3S2)C(=O)C(C)N(C)C
Canonical_SMILES	CN([C@H](C(=O)N1c2ccccc2Sc2c1cccc2)C)C
InChI	1/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3
InChI_3D	1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,13,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)/rA:39cCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s14;s9s10s13;s15s16s17;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/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;.8638,2.5021,0;3.2289,2.8744,0;1.7265,3.7364,0;1.7312,2.0044,0;2.6012,.5067,0;2.2289,2.8717,0;3.4632,2.009,0;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;1.1127,2.9357,0;.4301,2.7509,0;.615,2.0684,0;3.2302,2.3744,0;3.2275,3.3744,0;3.7288,2.8757,0;1.2942,3.4853,0;2.1589,3.9876,0;1.4754,4.1688,0;1.4823,1.5707,0;
Duplicates	DB13672_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13672_s0_p0.sdf