CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187276_p7 (101711)

Formula C₁₆H₁₉N₂S

MW 271.4

InChIKey WOCOVPRTRIBGFZ-RDLUYRAVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 2.9376

PSA 45.15

MR 86.4254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.7778

PM7_Total_Energy_ev -2763.74688

PM7_Electronic_Energy_ev -20316.64389

PM7_Dipole_Debye 22.92383

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -4.162

PM7_COSMO_Area_square_ang 303.26

PM7_COSMO_Volue_cubic_ang 338.51

PM7_Electron_Affinity_ev 4.162

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 5.633

PM7_Global_Hardness_ev 2.8165

PM7_Global_Softness_ev 0.35505059470974615

PM7_Chemical_Potential_ev -6.9785

PM7_Electronigativity_ev 6.9785

PM7_Back_Donation_Energy_ev -0.704125

PM7_Electrophilicity_ev 8.645386516953666

OPENEYE_Name methyl(3-phenothiazin-10-ylpropyl)ammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCCN1c2ccccc2Sc2c1cccc2

InChI 1/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3/p+1/fC16H19N2S/h17H/q+1

InChI_3D 1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,4,14,5,6,7,8,16,15,9,10,11,12,18,17,19/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s14;s14;s9s10s15;s13s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;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;2.5878,5.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;3.0905,4.508,0;2.0905,4.5053,0;

Duplicates ChEBI187276_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.sdf

Formula	C₁₆H₁₉N₂S
MW	271.4
InChIKey	WOCOVPRTRIBGFZ-RDLUYRAVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	2.9376
PSA	45.15
MR	86.4254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.7778
PM7_Total_Energy_ev	-2763.74688
PM7_Electronic_Energy_ev	-20316.64389
PM7_Dipole_Debye	22.92383
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-4.162
PM7_COSMO_Area_square_ang	303.26
PM7_COSMO_Volue_cubic_ang	338.51
PM7_Electron_Affinity_ev	4.162
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	5.633
PM7_Global_Hardness_ev	2.8165
PM7_Global_Softness_ev	0.35505059470974615
PM7_Chemical_Potential_ev	-6.9785
PM7_Electronigativity_ev	6.9785
PM7_Back_Donation_Energy_ev	-0.704125
PM7_Electrophilicity_ev	8.645386516953666
OPENEYE_Name	methyl(3-phenothiazin-10-ylpropyl)ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCN1c2ccccc2Sc2c1cccc2
InChI	1/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3/p+1/fC16H19N2S/h17H/q+1
InChI_3D	1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,4,14,5,6,7,8,16,15,9,10,11,12,18,17,19/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s14;s14;s9s10s15;s13s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;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;2.5878,5.5067,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;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;2.0878,5.5053,0;3.0878,5.508,0;2.5865,6.0067,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;3.0905,4.508,0;2.0905,4.5053,0;
Duplicates	ChEBI187276_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p7.sdf