CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00831_p0 (938)

Formula C₂₁H₂₄F₃N₃S

MW 407.5

InChIKey ZEWQUBUPAILYHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

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 4.3

logP 4.8864

PSA 35.02

MR 118.104

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.47652

PM7_Total_Energy_ev -5035.71221

PM7_Electronic_Energy_ev -40788.41951

PM7_Dipole_Debye 3.42616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 384.22

PM7_COSMO_Volue_cubic_ang 473.37

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 2.654486996284653

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

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

Canonical_SMILES CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F

InChI 1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

InChI_3D 1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

AuxInfo 1/0/N:17,1,2,18,4,5,3,6,20,19,13,14,15,16,7,8,9,10,11,12,21,25,26,27,23,24,22,28/E:(11,12)(13,14)(22,23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;;s18;s18;s8;s9s10s19;s13s14s17;s15s16s20;s21;s21;s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;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;6.0818,.5022,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;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;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 DB00831_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.sdf

Formula	C₂₁H₂₄F₃N₃S
MW	407.5
InChIKey	ZEWQUBUPAILYHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
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	4.3
logP	4.8864
PSA	35.02
MR	118.104
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.47652
PM7_Total_Energy_ev	-5035.71221
PM7_Electronic_Energy_ev	-40788.41951
PM7_Dipole_Debye	3.42616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	384.22
PM7_COSMO_Volue_cubic_ang	473.37
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	2.654486996284653
OPENEYE_Name	10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCCN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
InChI_3D	1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
AuxInfo	1/0/N:17,1,2,18,4,5,3,6,20,19,13,14,15,16,7,8,9,10,11,12,21,25,26,27,23,24,22,28/E:(11,12)(13,14)(22,23,24)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;;;s13;s14;;;s18;s18;s8;s9s10s19;s13s14s17;s15s16s20;s21;s21;s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;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;6.0818,.5022,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;5.5824,1.3686,0;6.5812,-.3642,0;6.9481,1.0016,0;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;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	DB00831_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p0.sdf