CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00372_p0 (359)

Formula C₂₂H₂₉N₃S₂

MW 399.61

InChIKey XCTYLCDETUVOIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

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 4.38

logP 4.9796

PSA 60.32

MR 129.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.57019

PM7_Total_Energy_ev -4005.37859

PM7_Electronic_Energy_ev -36223.66955

PM7_Dipole_Debye 2.54007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.509

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 408.38

PM7_COSMO_Volue_cubic_ang 497.45

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 7.509

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -3.981

PM7_Electronigativity_ev 3.981

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 2.2460829081632654

OPENEYE_Name 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)SCC)CCCN4CCN(CC4)C

Canonical_SMILES CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1

InChI 1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

InChI_3D 1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

AuxInfo 1/0/N:17,18,22,1,2,19,3,4,6,5,21,20,13,14,15,16,7,12,8,9,10,11,24,25,23,27,26/E:(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;s19;s19;s17;s8s9s20;s13s14s18;s15s16s21;s10s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;6.0831,2.5022,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;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;5.5831,2.5026,0;6.5831,2.5019,0;6.0835,3.0022,0;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;5.5824,1.5026,0;6.5824,1.5019,0;

Duplicates DB00372_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.sdf

Formula	C₂₂H₂₉N₃S₂
MW	399.61
InChIKey	XCTYLCDETUVOIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
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	4.38
logP	4.9796
PSA	60.32
MR	129.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.57019
PM7_Total_Energy_ev	-4005.37859
PM7_Electronic_Energy_ev	-36223.66955
PM7_Dipole_Debye	2.54007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.509
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	408.38
PM7_COSMO_Volue_cubic_ang	497.45
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	7.509
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-3.981
PM7_Electronigativity_ev	3.981
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	2.2460829081632654
OPENEYE_Name	2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)SCC)CCCN4CCN(CC4)C
Canonical_SMILES	CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
InChI	1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
InChI_3D	1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
AuxInfo	1/0/N:17,18,22,1,2,19,3,4,6,5,21,20,13,14,15,16,7,12,8,9,10,11,24,25,23,27,26/E:(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;s19;s19;s17;s8s9s20;s13s14s18;s15s16s21;s10s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;6.0831,2.5022,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;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;5.5831,2.5026,0;6.5831,2.5019,0;6.0835,3.0022,0;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;5.5824,1.5026,0;6.5824,1.5019,0;
Duplicates	DB00372_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p0.sdf