CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187276_p0 (101710)

Formula C₁₆H₁₈N₂S

MW 270.39

InChIKey WOCOVPRTRIBGFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.3547

PSA 40.57

MR 85.1677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.42851

PM7_Total_Energy_ev -2756.85798

PM7_Electronic_Energy_ev -19983.33328

PM7_Dipole_Debye 3.78329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.548

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 299.94

PM7_COSMO_Volue_cubic_ang 333.4

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 7.548

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -3.898

PM7_Electronigativity_ev 3.898

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 2.081425205479452

OPENEYE_Name ~{N}-methyl-3-phenothiazin-10-yl-propan-1-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCNC

Canonical_SMILES CNCCCN1c2ccccc2Sc2c1cccc2

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

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

AuxInfo 1/0/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)/rA:37nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/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;1.7232,5.0044,0;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;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;3.0932,3.508,0;2.0932,3.5054,0;3.0229,4.7578,0;

Duplicates ChEBI187276_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.sdf

Formula	C₁₆H₁₈N₂S
MW	270.39
InChIKey	WOCOVPRTRIBGFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.3547
PSA	40.57
MR	85.1677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.42851
PM7_Total_Energy_ev	-2756.85798
PM7_Electronic_Energy_ev	-19983.33328
PM7_Dipole_Debye	3.78329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.548
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	299.94
PM7_COSMO_Volue_cubic_ang	333.4
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	7.548
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-3.898
PM7_Electronigativity_ev	3.898
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	2.081425205479452
OPENEYE_Name	~{N}-methyl-3-phenothiazin-10-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCNC
Canonical_SMILES	CNCCCN1c2ccccc2Sc2c1cccc2
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
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
AuxInfo	1/0/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)/rA:37nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/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;/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;1.7232,5.0044,0;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;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;3.0932,3.508,0;2.0932,3.5054,0;3.0229,4.7578,0;
Duplicates	ChEBI187276_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187276_p0.sdf