CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187602_p0 (102012)

Formula C₁₉H₂₃N₃S

MW 325.47

InChIKey YWSUKAVVJWNXMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.9163

PSA 43.81

MR 108.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.04015

PM7_Total_Energy_ev -3378.76442

PM7_Electronic_Energy_ev -27513.65023

PM7_Dipole_Debye 2.99928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.491

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 341.66

PM7_COSMO_Volue_cubic_ang 402.54

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 7.491

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -3.8525

PM7_Electronigativity_ev 3.8525

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 2.0395432527140307

OPENEYE_Name 10-(3-piperazin-1-ylpropyl)phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCNCC4

Canonical_SMILES N1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2

InChI 1/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2

InChI_3D 1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2

AuxInfo 1/0/N:1,2,3,4,17,5,6,7,8,13,14,19,18,15,16,9,10,11,12,20,22,21,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s17;s17;s13s14;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5851,6.5169,0;2.6012,.5067,0;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;2.0959,2.5054,0;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;2.5838,7.0169,0;

Duplicates ChEBI187602_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.sdf

Formula	C₁₉H₂₃N₃S
MW	325.47
InChIKey	YWSUKAVVJWNXMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.9163
PSA	43.81
MR	108.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.04015
PM7_Total_Energy_ev	-3378.76442
PM7_Electronic_Energy_ev	-27513.65023
PM7_Dipole_Debye	2.99928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.491
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	341.66
PM7_COSMO_Volue_cubic_ang	402.54
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	7.491
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-3.8525
PM7_Electronigativity_ev	3.8525
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	2.0395432527140307
OPENEYE_Name	10-(3-piperazin-1-ylpropyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCN4CCNCC4
Canonical_SMILES	N1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2
InChI	1/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2
InChI_3D	1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2
AuxInfo	1/0/N:1,2,3,4,17,5,6,7,8,13,14,19,18,15,16,9,10,11,12,20,22,21,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s17;s17;s13s14;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5851,6.5169,0;2.6012,.5067,0;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;2.0959,2.5054,0;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;2.5838,7.0169,0;
Duplicates	ChEBI187602_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p0.sdf