CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190057_p7 (104156)

Formula C₁₅H₁₇N₂S

MW 257.37

InChIKey OJPDZEFBOMRMTK-KRIPFHFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.9863

PSA 56.18

MR 81.5241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.25684

PM7_Total_Energy_ev -2613.85533

PM7_Electronic_Energy_ev -18653.57466

PM7_Dipole_Debye 23.74203

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -4.081

PM7_COSMO_Area_square_ang 281.7

PM7_COSMO_Volue_cubic_ang 313.82

PM7_Electron_Affinity_ev 4.081

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 5.771

PM7_Global_Hardness_ev 2.8855

PM7_Global_Softness_ev 0.34656038814763473

PM7_Chemical_Potential_ev -6.9665

PM7_Electronigativity_ev 6.9665

PM7_Back_Donation_Energy_ev -0.721375

PM7_Electrophilicity_ev 8.40965556229423

OPENEYE_Name 3-phenothiazin-10-ylpropylammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCC[NH3+]

Canonical_SMILES [NH3+]CCCN1c2ccccc2Sc2c1cccc2

InChI 1/C15H16N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,16H2/p+1/fC15H17N2S/h16H/q+1

InChI_3D 1S/C15H16N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,16H2/p+1

AuxInfo 1/1/N:1,2,3,4,13,5,6,7,8,15,14,9,10,11,12,17,16,18/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9s10s14;s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;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;2.5959,2.5067,0;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;2.0959,2.5054,0;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;2.0905,4.5053,0;3.0905,4.508,0;2.5892,5.0067,0;

Duplicates ChEBI190057_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.sdf

Formula	C₁₅H₁₇N₂S
MW	257.37
InChIKey	OJPDZEFBOMRMTK-KRIPFHFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.9863
PSA	56.18
MR	81.5241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.25684
PM7_Total_Energy_ev	-2613.85533
PM7_Electronic_Energy_ev	-18653.57466
PM7_Dipole_Debye	23.74203
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-4.081
PM7_COSMO_Area_square_ang	281.7
PM7_COSMO_Volue_cubic_ang	313.82
PM7_Electron_Affinity_ev	4.081
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	5.771
PM7_Global_Hardness_ev	2.8855
PM7_Global_Softness_ev	0.34656038814763473
PM7_Chemical_Potential_ev	-6.9665
PM7_Electronigativity_ev	6.9665
PM7_Back_Donation_Energy_ev	-0.721375
PM7_Electrophilicity_ev	8.40965556229423
OPENEYE_Name	3-phenothiazin-10-ylpropylammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCN1c2ccccc2Sc2c1cccc2
InChI	1/C15H16N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,16H2/p+1/fC15H17N2S/h16H/q+1
InChI_3D	1S/C15H16N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,16H2/p+1
AuxInfo	1/1/N:1,2,3,4,13,5,6,7,8,15,14,9,10,11,12,17,16,18/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9s10s14;s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s17;s17;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;2.5959,2.5067,0;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;2.0959,2.5054,0;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;2.0905,4.5053,0;3.0905,4.508,0;2.5892,5.0067,0;
Duplicates	ChEBI190057_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p7.sdf