CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15978_p0 (12694)

Formula C₁₈H₂₀N₂S

MW 296.43

InChIKey KJKJUXGEMYCCJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.388

PSA 31.78

MR 96.677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.18104

PM7_Total_Energy_ev -3029.37302

PM7_Electronic_Energy_ev -23476.32554

PM7_Dipole_Debye 3.41808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.535

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 318.26

PM7_COSMO_Volue_cubic_ang 362.48

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 7.535

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -3.8865

PM7_Electronigativity_ev 3.8865

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 2.0700126421817187

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

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCN4CCCC4

Canonical_SMILES C1CCN(C1)CCN1c2ccccc2Sc2c1cccc2

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

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

AuxInfo 1/0/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)/rA:41nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/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;3.0922,5.0499,0;2.0907,5.0487,0;3.3998,4.0984,0;1.78,4.0966,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;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;3.0398,5.5471,0;3.5814,5.1535,0;1.6017,5.1529,0;2.1428,5.546,0;3.8565,4.302,0;3.6509,3.666,0;1.53,3.6635,0;1.3234,4.3002,0;3.0985,1.508,0;2.0985,1.5054,0;2.0959,2.5054,0;3.0959,2.508,0;

Duplicates DB15978_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.sdf

Formula	C₁₈H₂₀N₂S
MW	296.43
InChIKey	KJKJUXGEMYCCJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.388
PSA	31.78
MR	96.677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.18104
PM7_Total_Energy_ev	-3029.37302
PM7_Electronic_Energy_ev	-23476.32554
PM7_Dipole_Debye	3.41808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.535
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	318.26
PM7_COSMO_Volue_cubic_ang	362.48
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	7.535
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-3.8865
PM7_Electronigativity_ev	3.8865
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	2.0700126421817187
OPENEYE_Name	10-(2-pyrrolidin-1-ylethyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCN4CCCC4
Canonical_SMILES	C1CCN(C1)CCN1c2ccccc2Sc2c1cccc2
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
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
AuxInfo	1/0/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)/rA:41nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/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;/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;3.0922,5.0499,0;2.0907,5.0487,0;3.3998,4.0984,0;1.78,4.0966,0;2.5985,1.5067,0;2.5959,2.5067,0;2.6012,.5067,0;2.5932,3.5067,0;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;3.0398,5.5471,0;3.5814,5.1535,0;1.6017,5.1529,0;2.1428,5.546,0;3.8565,4.302,0;3.6509,3.666,0;1.53,3.6635,0;1.3234,4.3002,0;3.0985,1.508,0;2.0985,1.5054,0;2.0959,2.5054,0;3.0959,2.508,0;
Duplicates	DB15978_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15978_p0.sdf