CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00420_p7 (421)

Formula C₁₇H₂₁N₂S

MW 285.43

InChIKey ZGUGWUXLJSTTMA-GIIJXNKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.8889

PSA 32.98

MR 91.3267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.92387

PM7_Total_Energy_ev -2913.64181

PM7_Electronic_Energy_ev -22270.61924

PM7_Dipole_Debye 22.1062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 317.73

PM7_COSMO_Volue_cubic_ang 360.57

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 5.58

PM7_Global_Hardness_ev 2.79

PM7_Global_Softness_ev 0.35842293906810035

PM7_Chemical_Potential_ev -6.97

PM7_Electronigativity_ev 6.97

PM7_Back_Donation_Energy_ev -0.6975

PM7_Electrophilicity_ev 8.706254480286738

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

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

Canonical_SMILES C[NH+](CCCN1c2ccccc2Sc2c1cccc2)C

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

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

AuxInfo 1/1/N:13,14,1,2,3,4,15,5,6,7,8,17,16,9,10,11,12,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s15;s15;s9s10s16;s13s14s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;

Duplicates DB00420_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.sdf

Formula	C₁₇H₂₁N₂S
MW	285.43
InChIKey	ZGUGWUXLJSTTMA-GIIJXNKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.8889
PSA	32.98
MR	91.3267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.92387
PM7_Total_Energy_ev	-2913.64181
PM7_Electronic_Energy_ev	-22270.61924
PM7_Dipole_Debye	22.1062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	317.73
PM7_COSMO_Volue_cubic_ang	360.57
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	5.58
PM7_Global_Hardness_ev	2.79
PM7_Global_Softness_ev	0.35842293906810035
PM7_Chemical_Potential_ev	-6.97
PM7_Electronigativity_ev	6.97
PM7_Back_Donation_Energy_ev	-0.6975
PM7_Electrophilicity_ev	8.706254480286738
OPENEYE_Name	dimethyl(3-phenothiazin-10-ylpropyl)ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2Sc2c1cccc2)C
InChI	1/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1/fC17H21N2S/h18H/q+1
InChI_3D	1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,15,5,6,7,8,17,16,9,10,11,12,19,18,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;s15;s15;s9s10s16;s13s14s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;1.5885,5.254,0;2.5858,6.2567,0;2.5939,3.2567,0;2.5965,2.2567,0;2.5912,4.2567,0;2.6012,.5067,0;2.5885,5.2567,0;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;1.5898,4.754,0;1.5872,5.754,0;1.0885,5.2527,0;2.0858,6.2553,0;3.0858,6.258,0;2.5845,6.7567,0;2.0939,3.2554,0;3.0939,3.258,0;2.0965,2.2554,0;3.0965,2.258,0;2.0912,4.2554,0;3.0912,4.258,0;3.0885,5.258,0;
Duplicates	DB00420_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00420_p7.sdf