CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190054_s0_p7 (104153)

Formula C₁₇H₂₁N₂S

MW 285.43

InChIKey NCLWFOLZGWILNT-GIIJXNKINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

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 3.83

logP 3.1836

PSA 45.15

MR 91.2324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.07746

PM7_Total_Energy_ev -2914.23858

PM7_Electronic_Energy_ev -23500.96636

PM7_Dipole_Debye 11.55171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -3.458

PM7_COSMO_Area_square_ang 297.88

PM7_COSMO_Volue_cubic_ang 360.27

PM7_Electron_Affinity_ev 3.458

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 6.921955958549223

OPENEYE_Name methyl-[(2~{R})-2-methyl-3-phenothiazin-10-yl-propyl]ammonium

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

Canonical_SMILES C[NH2+]C[C@H](CN1c2ccccc2Sc2c1cccc2)C

InChI 1/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/p+1/fC17H21N2S/h18H/q+1

InChI_3D 1S/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,16,15,17,9,10,11,12,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s15s16;s9s10s15;s14s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s19;/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;2.5932,3.5067,0;-.4041,2.4987,0;2.5985,1.5067,0;1.5959,2.504,0;2.5959,2.5067,0;2.6012,.5067,0;.5959,2.5013,0;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;2.0932,3.5054,0;3.0932,3.508,0;2.5918,4.0067,0;-.4028,1.9987,0;-.4055,2.9987,0;-.9041,2.4973,0;2.0985,1.5054,0;3.0985,1.508,0;1.5972,2.004,0;1.5945,3.004,0;3.0959,2.508,0;.5945,3.0013,0;.5972,2.0014,0;

Duplicates ChEBI190054_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.sdf

Formula	C₁₇H₂₁N₂S
MW	285.43
InChIKey	NCLWFOLZGWILNT-GIIJXNKINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
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	3.83
logP	3.1836
PSA	45.15
MR	91.2324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.07746
PM7_Total_Energy_ev	-2914.23858
PM7_Electronic_Energy_ev	-23500.96636
PM7_Dipole_Debye	11.55171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-3.458
PM7_COSMO_Area_square_ang	297.88
PM7_COSMO_Volue_cubic_ang	360.27
PM7_Electron_Affinity_ev	3.458
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	6.921955958549223
OPENEYE_Name	methyl-[(2~{R})-2-methyl-3-phenothiazin-10-yl-propyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)C[NH2+]C
Canonical_SMILES	C[NH2+]C[C@H](CN1c2ccccc2Sc2c1cccc2)C
InChI	1/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/p+1/fC17H21N2S/h18H/q+1
InChI_3D	1S/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,16,15,17,9,10,11,12,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s15s16;s9s10s15;s14s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s19;/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;2.5932,3.5067,0;-.4041,2.4987,0;2.5985,1.5067,0;1.5959,2.504,0;2.5959,2.5067,0;2.6012,.5067,0;.5959,2.5013,0;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;2.0932,3.5054,0;3.0932,3.508,0;2.5918,4.0067,0;-.4028,1.9987,0;-.4055,2.9987,0;-.9041,2.4973,0;2.0985,1.5054,0;3.0985,1.508,0;1.5972,2.004,0;1.5945,3.004,0;3.0959,2.508,0;.5945,3.0013,0;.5972,2.0014,0;
Duplicates	ChEBI190054_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p7.sdf