CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184090_s0_p0 (98831)

Formula C₁₇H₂₀N₂OS

MW 300.42

InChIKey OWTCLFIFAFHQIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

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 2.01

logP 4.1856

PSA 42.76

MR 90.7555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.3345

PM7_Total_Energy_ev -3201.34562

PM7_Electronic_Energy_ev -25013.23185

PM7_Dipole_Debye 5.71265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 311.41

PM7_COSMO_Volue_cubic_ang 367.32

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.2395446462473103

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyl-1-(5-oxophenothiazin-10-yl)propan-2-amine

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

Canonical_SMILES CN([C@H](CN1c2ccccc2[S@@](=O)c2c1cccc2)C)C

InChI 1/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

InChI_3D 1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:41cCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;;s11s12d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;2.6029,-2.5046,0;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;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;

Duplicates ChEBI184090_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.sdf

Formula	C₁₇H₂₀N₂OS
MW	300.42
InChIKey	OWTCLFIFAFHQIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
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	2.01
logP	4.1856
PSA	42.76
MR	90.7555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.3345
PM7_Total_Energy_ev	-3201.34562
PM7_Electronic_Energy_ev	-25013.23185
PM7_Dipole_Debye	5.71265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	311.41
PM7_COSMO_Volue_cubic_ang	367.32
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.2395446462473103
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyl-1-(5-oxophenothiazin-10-yl)propan-2-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2=O)CC(C)N(C)C
Canonical_SMILES	CN([C@H](CN1c2ccccc2[S@@](=O)c2c1cccc2)C)C
InChI	1/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
InChI_3D	1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,19,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:41cCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s16;s9s10s16;s14s15s17;;s11s12d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;3.5959,2.5094,0;3.4579,4.009,0;1.7258,4.0044,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;2.6029,-2.5046,0;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;3.5972,2.0094,0;3.5945,3.0094,0;4.0959,2.5107,0;3.709,3.5767,0;3.2067,4.4413,0;3.8902,4.2602,0;1.9747,4.4381,0;1.477,3.5707,0;1.2921,4.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0959,2.5054,0;
Duplicates	ChEBI184090_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184090_s0_p0.sdf