CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190057_p0 (104155)

Formula C₁₅H₁₆N₂S

MW 256.36

InChIKey OJPDZEFBOMRMTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.4034

PSA 54.56

MR 80.2664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.42761

PM7_Total_Energy_ev -2607.07379

PM7_Electronic_Energy_ev -18341.60191

PM7_Dipole_Debye 3.68347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.57

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 279.2

PM7_COSMO_Volue_cubic_ang 310.77

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 7.57

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -3.92

PM7_Electronigativity_ev 3.92

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 2.104986301369863

OPENEYE_Name 3-phenothiazin-10-ylpropan-1-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCN

Canonical_SMILES NCCCN1c2ccccc2Sc2c1cccc2

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

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

AuxInfo 1/0/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)/rA:34nCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/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;/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;2.1568,4.7555,0;3.0229,4.7578,0;

Duplicates ChEBI190057_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.sdf

Formula	C₁₅H₁₆N₂S
MW	256.36
InChIKey	OJPDZEFBOMRMTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.4034
PSA	54.56
MR	80.2664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.42761
PM7_Total_Energy_ev	-2607.07379
PM7_Electronic_Energy_ev	-18341.60191
PM7_Dipole_Debye	3.68347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.57
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	279.2
PM7_COSMO_Volue_cubic_ang	310.77
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	7.57
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-3.92
PM7_Electronigativity_ev	3.92
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	2.104986301369863
OPENEYE_Name	3-phenothiazin-10-ylpropan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCN
Canonical_SMILES	NCCCN1c2ccccc2Sc2c1cccc2
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
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
AuxInfo	1/0/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)/rA:34nCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/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;/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;2.1568,4.7555,0;3.0229,4.7578,0;
Duplicates	ChEBI190057_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190057_p0.sdf