CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12710_p0 (10494)

Formula C₂₀H₂₅N₃S

MW 339.5

InChIKey WEYVCQFUGFRXOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.8676

PSA 35.02

MR 113.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.23867

PM7_Total_Energy_ev -3528.61828

PM7_Electronic_Energy_ev -29505.86418

PM7_Dipole_Debye 3.342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.473

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 359.94

PM7_COSMO_Volue_cubic_ang 420.22

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 7.473

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -3.8345

PM7_Electronigativity_ev 3.8345

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 2.020529098529614

OPENEYE_Name 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2

InChI 1/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3

InChI_3D 1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,18,5,6,7,8,20,19,13,14,15,16,9,10,11,12,22,23,21,24/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s18;s18;s9s10s19;s13s14s17;s15s16s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;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 DB12710_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.sdf

Formula	C₂₀H₂₅N₃S
MW	339.5
InChIKey	WEYVCQFUGFRXOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.8676
PSA	35.02
MR	113.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.23867
PM7_Total_Energy_ev	-3528.61828
PM7_Electronic_Energy_ev	-29505.86418
PM7_Dipole_Debye	3.342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.473
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	359.94
PM7_COSMO_Volue_cubic_ang	420.22
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	7.473
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-3.8345
PM7_Electronigativity_ev	3.8345
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	2.020529098529614
OPENEYE_Name	10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2
InChI	1/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3
InChI_3D	1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,18,5,6,7,8,20,19,13,14,15,16,9,10,11,12,22,23,21,24/E:(2,3)(4,5)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s18;s18;s9s10s19;s13s14s17;s15s16s20;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;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	DB12710_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12710_p0.sdf