CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00875_p0 (1007)

Formula C₂₃H₂₅F₃N₂OS

MW 434.52

InChIKey NJMYODHXAKYRHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.4775

PSA 52.01

MR 121.271

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.60485

PM7_Total_Energy_ev -5403.73547

PM7_Electronic_Energy_ev -42561.95404

PM7_Dipole_Debye 3.3195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 435.2

PM7_COSMO_Volue_cubic_ang 507.26

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.032643363994744

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

SMILES c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)C(F)(F)F

Canonical_SMILES OCCN1CCN(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

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/b18-5-

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.8674,3.5126,0;1.0802,-7.3937,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.4344,4.7626,0;

Duplicates DB00875_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.sdf

Formula	C₂₃H₂₅F₃N₂OS
MW	434.52
InChIKey	NJMYODHXAKYRHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.4775
PSA	52.01
MR	121.271
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.60485
PM7_Total_Energy_ev	-5403.73547
PM7_Electronic_Energy_ev	-42561.95404
PM7_Dipole_Debye	3.3195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	435.2
PM7_COSMO_Volue_cubic_ang	507.26
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.032643363994744
OPENEYE_Name	2-[4-[(3~{Z})-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILES	c1ccc2c(c1)C(=CCCN3CCN(CC3)CCO)c4cc(ccc4S2)C(F)(F)F
Canonical_SMILES	OCCN1CCN(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
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/b18-5-
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;.8674,3.5126,0;1.0802,-7.3937,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.4344,4.7626,0;
Duplicates	DB00875_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00875_p0.sdf