CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12693_p7 (10479)

Formula C₂₇H₂₆F₂N₃OS

MW 478.58

InChIKey JUQLTPCYUFPYKE-JDYNJETMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.6351

PSA 67.05

MR 137.788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.27727

PM7_Total_Energy_ev -5622.68601

PM7_Electronic_Energy_ev -49211.33954

PM7_Dipole_Debye 10.61301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.679

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 464.7

PM7_COSMO_Volue_cubic_ang 562.58

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.679

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -7.8215

PM7_Electronigativity_ev 7.8215

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 7.9294701555411535

OPENEYE_Name 6-[2-[4-[bis(4-fluorophenyl)methylene]piperidin-1-ium-1-yl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

SMILES c1cc(ccc1C(=C2CC[NH+](CC2)CCc3c(nc4n(c3=O)ccs4)C)c5ccc(cc5)F)F

Canonical_SMILES Fc1ccc(cc1)C(=C1CC[NH+](CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F

InChI 1/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3/p+1/fC27H26F2N3OS/h31H/q+1

InChI_3D 1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3/p+1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,21,22,26,23,24,27,13,14,16,9,10,18,11,12,15,20,17,19,32,33,28,30,29,31,34/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)(19,20)(22,23)(28,29)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;d15;s15;;;s9s10d18;s18;s18;s21;s22;s16;s15;s26;s16d19;s13s17s19;s23s24s27;d17;s11;s12;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:-6.9906,-3.6343,0;-8.3191,-2.5184,0;-7.7922,.4607,0;-6.1615,1.0532,0;-7.6371,-4.404,0;-8.9656,-3.2881,0;-8.1355,1.4054,0;-6.5048,1.998,0;-7.3349,-2.6954,0;-6.807,.2894,0;-8.6279,-4.2348,0;-7.4936,2.1789,0;2.6938,-.3125,0;3.2858,.5023,0;;0,1.0058,0;.868,-.4978,0;-5.2246,-1.5296,0;1.736,1.0058,0;-6.2093,-1.3554,0;-4.5836,-.762,0;-4.8857,-2.4704,0;-3.5937,-.937,0;-3.8959,-2.6455,0;-.8675,1.5032,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.868,1.5138,0;1.736,-.0012,0;-3.2449,-1.8797,0;.8675,-1.4978,0;-9.2711,-5.0005,0;-7.8351,3.1188,0;2.6938,1.3169,0;-6.4981,-3.7207,0;-8.4892,-2.0482,0;-8.1132,.0774,0;-5.6693,.9654,0;-7.465,-4.8734,0;-9.4577,-3.1995,0;-8.6281,1.4911,0;-6.1821,2.3799,0;2.8483,-.788,0;3.7858,.5023,0;-5.0169,-.5126,0;-4.4128,-.292,0;-4.8865,-2.9704,0;-5.3784,-2.5561,0;-3.5945,-.437,0;-3.1016,-.8485,0;-3.464,-2.8974,0;-4.0681,-3.1149,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.9244,-2.2635,0;

Duplicates DB12693_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.sdf

Formula	C₂₇H₂₆F₂N₃OS
MW	478.58
InChIKey	JUQLTPCYUFPYKE-JDYNJETMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.6351
PSA	67.05
MR	137.788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.27727
PM7_Total_Energy_ev	-5622.68601
PM7_Electronic_Energy_ev	-49211.33954
PM7_Dipole_Debye	10.61301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.679
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	464.7
PM7_COSMO_Volue_cubic_ang	562.58
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.679
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-7.8215
PM7_Electronigativity_ev	7.8215
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	7.9294701555411535
OPENEYE_Name	6-[2-[4-[bis(4-fluorophenyl)methylene]piperidin-1-ium-1-yl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one
SMILES	c1cc(ccc1C(=C2CC[NH+](CC2)CCc3c(nc4n(c3=O)ccs4)C)c5ccc(cc5)F)F
Canonical_SMILES	Fc1ccc(cc1)C(=C1CC[NH+](CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F
InChI	1/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3/p+1/fC27H26F2N3OS/h31H/q+1
InChI_3D	1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3/p+1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,21,22,26,23,24,27,13,14,16,9,10,18,11,12,15,20,17,19,32,33,28,30,29,31,34/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)(19,20)(22,23)(28,29)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;d13;;d15;s15;;;s9s10d18;s18;s18;s21;s22;s16;s15;s26;s16d19;s13s17s19;s23s24s27;d17;s11;s12;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:-6.9906,-3.6343,0;-8.3191,-2.5184,0;-7.7922,.4607,0;-6.1615,1.0532,0;-7.6371,-4.404,0;-8.9656,-3.2881,0;-8.1355,1.4054,0;-6.5048,1.998,0;-7.3349,-2.6954,0;-6.807,.2894,0;-8.6279,-4.2348,0;-7.4936,2.1789,0;2.6938,-.3125,0;3.2858,.5023,0;;0,1.0058,0;.868,-.4978,0;-5.2246,-1.5296,0;1.736,1.0058,0;-6.2093,-1.3554,0;-4.5836,-.762,0;-4.8857,-2.4704,0;-3.5937,-.937,0;-3.8959,-2.6455,0;-.8675,1.5032,0;-.8653,-.5013,0;-1.7306,-1.0025,0;.868,1.5138,0;1.736,-.0012,0;-3.2449,-1.8797,0;.8675,-1.4978,0;-9.2711,-5.0005,0;-7.8351,3.1188,0;2.6938,1.3169,0;-6.4981,-3.7207,0;-8.4892,-2.0482,0;-8.1132,.0774,0;-5.6693,.9654,0;-7.465,-4.8734,0;-9.4577,-3.1995,0;-8.6281,1.4911,0;-6.1821,2.3799,0;2.8483,-.788,0;3.7858,.5023,0;-5.0169,-.5126,0;-4.4128,-.292,0;-4.8865,-2.9704,0;-5.3784,-2.5561,0;-3.5945,-.437,0;-3.1016,-.8485,0;-3.464,-2.8974,0;-4.0681,-3.1149,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.9244,-2.2635,0;
Duplicates	DB12693_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12693_p7.sdf