CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15978_p7 (12695)

Formula C₁₈H₂₁N₂S

MW 297.44

InChIKey KJKJUXGEMYCCJN-JILRQWHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

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 3.89

logP 4.6022

PSA 32.98

MR 97.6397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.71749

PM7_Total_Energy_ev -3036.51119

PM7_Electronic_Energy_ev -23855.16146

PM7_Dipole_Debye 16.68844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 319.94

PM7_COSMO_Volue_cubic_ang 368.08

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 6.16

PM7_Global_Hardness_ev 3.08

PM7_Global_Softness_ev 0.3246753246753247

PM7_Chemical_Potential_ev -6.971

PM7_Electronigativity_ev 6.971

PM7_Back_Donation_Energy_ev -0.77

PM7_Electrophilicity_ev 7.888772889610389

OPENEYE_Name 10-(2-pyrrolidin-1-ium-1-ylethyl)phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC[NH+]4CCCC4

Canonical_SMILES c1ccc2c(c1)N(CC[NH+]1CCCC1)c1c(S2)cccc1

InChI 1/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2/p+1/fC18H21N2S/h19H/q+1

InChI_3D 1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2/p+1

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,7,8,15,16,18,17,9,10,11,12,20,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s14;;s17;s9s10s17;s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/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;3.9951,5.0687,0;3.2505,5.7384,0;3.5865,4.156,0;2.3822,5.2393,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5912,4.2567,0;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;4.2892,5.4731,0;4.4278,4.8181,0;2.9571,6.1433,0;3.6222,6.0729,0;4.062,4.0015,0;3.4835,3.6668,0;1.9066,5.0851,0;2.1794,5.6963,0;3.0985,1.508,0;2.0985,1.5054,0;2.0959,2.5054,0;3.0959,2.508,0;2.094,4.2037,0;

Duplicates DB15978_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.sdf

Formula	C₁₈H₂₁N₂S
MW	297.44
InChIKey	KJKJUXGEMYCCJN-JILRQWHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
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	3.89
logP	4.6022
PSA	32.98
MR	97.6397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.71749
PM7_Total_Energy_ev	-3036.51119
PM7_Electronic_Energy_ev	-23855.16146
PM7_Dipole_Debye	16.68844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	319.94
PM7_COSMO_Volue_cubic_ang	368.08
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	6.16
PM7_Global_Hardness_ev	3.08
PM7_Global_Softness_ev	0.3246753246753247
PM7_Chemical_Potential_ev	-6.971
PM7_Electronigativity_ev	6.971
PM7_Back_Donation_Energy_ev	-0.77
PM7_Electrophilicity_ev	7.888772889610389
OPENEYE_Name	10-(2-pyrrolidin-1-ium-1-ylethyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC[NH+]4CCCC4
Canonical_SMILES	c1ccc2c(c1)N(CC[NH+]1CCCC1)c1c(S2)cccc1
InChI	1/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2/p+1/fC18H21N2S/h19H/q+1
InChI_3D	1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2/p+1
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,7,8,15,16,18,17,9,10,11,12,20,19,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s14;;s17;s9s10s17;s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/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;3.9951,5.0687,0;3.2505,5.7384,0;3.5865,4.156,0;2.3822,5.2393,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5912,4.2567,0;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;4.2892,5.4731,0;4.4278,4.8181,0;2.9571,6.1433,0;3.6222,6.0729,0;4.062,4.0015,0;3.4835,3.6668,0;1.9066,5.0851,0;2.1794,5.6963,0;3.0985,1.508,0;2.0985,1.5054,0;2.0959,2.5054,0;3.0959,2.508,0;2.094,4.2037,0;
Duplicates	DB15978_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p7.sdf