CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11540_p0 (9269)

Formula C₂₀H₂₄N₂OS

MW 340.48

InChIKey ZQTVCQIJTREKSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.8987

PSA 48.85

MR 105.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.09226

PM7_Total_Energy_ev -3624.69418

PM7_Electronic_Energy_ev -29688.82733

PM7_Dipole_Debye 1.79646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.617

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 363.96

PM7_COSMO_Volue_cubic_ang 426.73

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 7.617

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 2.519413114397564

OPENEYE_Name 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CCCN(C)C

Canonical_SMILES CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1

InChI 1/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3

InChI_3D 1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3

AuxInfo 1/0/N:14,15,16,17,1,2,18,4,5,3,6,20,19,7,8,9,10,13,11,12,22,21,23,24/E:(2,3)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;s13s14;;s18;s18;s9s10s19;s15s16s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0831,2.5022,0;3.4552,5.009,0;1.7232,5.0044,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB11540_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.sdf

Formula	C₂₀H₂₄N₂OS
MW	340.48
InChIKey	ZQTVCQIJTREKSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.8987
PSA	48.85
MR	105.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.09226
PM7_Total_Energy_ev	-3624.69418
PM7_Electronic_Energy_ev	-29688.82733
PM7_Dipole_Debye	1.79646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.617
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	363.96
PM7_COSMO_Volue_cubic_ang	426.73
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	7.617
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	2.519413114397564
OPENEYE_Name	1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CC)CCCN(C)C
Canonical_SMILES	CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1
InChI	1/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3
InChI_3D	1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3
AuxInfo	1/0/N:14,15,16,17,1,2,18,4,5,3,6,20,19,7,8,9,10,13,11,12,22,21,23,24/E:(2,3)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;;s13s14;;s18;s18;s9s10s19;s15s16s20;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;6.0831,2.5022,0;3.4552,5.009,0;1.7232,5.0044,0;6.0824,1.5022,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5905,4.5067,0;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5831,2.5019,0;5.5831,2.5025,0;6.0835,3.0022,0;3.204,5.4413,0;3.7064,4.5767,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;6.5824,1.5019,0;5.5824,1.5026,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB11540_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11540_p0.sdf