CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00831_p7 (939)

Formula C₂₁H₂₅F₃N₃S

MW 408.51

InChIKey ZEWQUBUPAILYHI-URBQWODSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.1006

PSA 36.22

MR 119.067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.98442

PM7_Total_Energy_ev -5042.94143

PM7_Electronic_Energy_ev -41175.9119

PM7_Dipole_Debye 13.84768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 390.74

PM7_COSMO_Volue_cubic_ang 475.63

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 6.434

PM7_Global_Hardness_ev 3.217

PM7_Global_Softness_ev 0.3108486167236556

PM7_Chemical_Potential_ev -6.96

PM7_Electronigativity_ev 6.96

PM7_Back_Donation_Energy_ev -0.80425

PM7_Electrophilicity_ev 7.529002175940317

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCC[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](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/p+1/fC21H25F3N3S/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+FFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;4.5217,7.5641,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0818,.5022,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;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;4.6572,6.1102,0;4.5468,5.4766,0;2.4621,7.2233,0;3.0666,7.4428,0;4.013,4.8398,0;3.4105,4.618,0;1.8158,5.9541,0;1.9286,6.5862,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;

Duplicates DB00831_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.sdf

Formula	C₂₁H₂₅F₃N₃S
MW	408.51
InChIKey	ZEWQUBUPAILYHI-URBQWODSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.1006
PSA	36.22
MR	119.067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.98442
PM7_Total_Energy_ev	-5042.94143
PM7_Electronic_Energy_ev	-41175.9119
PM7_Dipole_Debye	13.84768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	390.74
PM7_COSMO_Volue_cubic_ang	475.63
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	6.434
PM7_Global_Hardness_ev	3.217
PM7_Global_Softness_ev	0.3108486167236556
PM7_Chemical_Potential_ev	-6.96
PM7_Electronigativity_ev	6.96
PM7_Back_Donation_Energy_ev	-0.80425
PM7_Electrophilicity_ev	7.529002175940317
OPENEYE_Name	10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(F)(F)F)CCC[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](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/p+1/fC21H25F3N3S/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+FFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;4.5217,7.5641,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0818,.5022,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;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;4.6572,6.1102,0;4.5468,5.4766,0;2.4621,7.2233,0;3.0666,7.4428,0;4.013,4.8398,0;3.4105,4.618,0;1.8158,5.9541,0;1.9286,6.5862,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;
Duplicates	DB00831_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00831_p7.sdf