CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00875_p7 (1008)

Formula C₂₃H₂₆F₃N₂OS

MW 435.53

InChIKey NJMYODHXAKYRHW-XLVDZGJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6917

PSA 53.21

MR 122.234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.14164

PM7_Total_Energy_ev -5410.9502

PM7_Electronic_Energy_ev -44739.7665

PM7_Dipole_Debye 16.82852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.527

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 419.16

PM7_COSMO_Volue_cubic_ang 512.27

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 10.527

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -7.204

PM7_Electronigativity_ev 7.204

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 7.808849834486909

OPENEYE_Name 2-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-ium-1-yl]ethanol

SMILES c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCO)c4cc(ccc4S2)C(F)(F)F

Canonical_SMILES OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F

InChI 1/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/fC23H26F3N2OS/h28H/q+1

InChI_3D 1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5-

AuxInfo 1/1/N:1,2,19,3,14,5,4,6,20,15,16,17,18,21,22,7,10,13,8,9,11,12,23,27,28,29,24,25,26,30/E:(10,11)(12,13)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;w13;;;s15;s16;s14;s19;;s21;s10;s15s16s20;s17s18s21;s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-.6583,-7.3929,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;.2158,-6.8908,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;-.6481,-4.3726,0;.8674,-3.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;1.0802,-7.3937,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;1.5831,-6.5294,0;.5773,-8.2581,0;1.9445,-7.8966,0;-2.3914,-5.3758,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-.6602,-7.8929,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.0408,4.2928,0;1.1895,1.895,0;

Duplicates DB00875_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.sdf

Formula	C₂₃H₂₆F₃N₂OS
MW	435.53
InChIKey	NJMYODHXAKYRHW-XLVDZGJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6917
PSA	53.21
MR	122.234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.14164
PM7_Total_Energy_ev	-5410.9502
PM7_Electronic_Energy_ev	-44739.7665
PM7_Dipole_Debye	16.82852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.527
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	419.16
PM7_COSMO_Volue_cubic_ang	512.27
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	10.527
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-7.204
PM7_Electronigativity_ev	7.204
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	7.808849834486909
OPENEYE_Name	2-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-ium-1-yl]ethanol
SMILES	c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCO)c4cc(ccc4S2)C(F)(F)F
Canonical_SMILES	OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)C(F)(F)F
InChI	1/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/fC23H26F3N2OS/h28H/q+1
InChI_3D	1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5-
AuxInfo	1/1/N:1,2,19,3,14,5,4,6,20,15,16,17,18,21,22,7,10,13,8,9,11,12,23,27,28,29,24,25,26,30/E:(10,11)(12,13)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;w13;;;s15;s16;s14;s19;;s21;s10;s15s16s20;s17s18s21;s22;s23;s23;s23;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-.6583,-7.3929,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;.2158,-6.8908,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;-.6481,-4.3726,0;.8674,-3.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;1.0802,-7.3937,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;1.5831,-6.5294,0;.5773,-8.2581,0;1.9445,-7.8966,0;-2.3914,-5.3758,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-.6602,-7.8929,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.0408,4.2928,0;1.1895,1.895,0;
Duplicates	DB00875_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p7.sdf