CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101278_s0_t1 (1359)

Formula C₂₈H₃₆F₃N₅O

MW 515.63

InChIKey QGEAJFDBICAJPL-VGCXNRHJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 11.17

logP 7.7472

PSA 79.06

MR 139.384

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.10406

PM7_Total_Energy_ev -6528.70891

PM7_Electronic_Energy_ev -59531.97138

PM7_Dipole_Debye 16.11568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.906

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 543.86

PM7_COSMO_Volue_cubic_ang 637.76

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev -3.385

PM7_Energy_Gap_ev 3.385

PM7_Global_Hardness_ev 1.6925

PM7_Global_Softness_ev 0.5908419497784343

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -0.423125

PM7_Electrophilicity_ev 8.660800664697193

OPENEYE_Name ~{N}-[(~{S})-[(1~{Z})-1-dodecylidenetetrazole-1,4-diium-5-yl]-phenyl-methyl]-2-(trifluoromethyl)benzamide

SMILES c1ccc(cc1)C(C2=[NH+]N=N[N+]2=CCCCCCCCCCCC)NC(=O)c3ccccc3C(F)(F)F

Canonical_SMILES CCCCCCCCCCC/C=n/1nn[nH]c1[C@H](c1ccccc1)NC(=O)c1ccccc1C(F)(F)F

InChI 1/C28H34F3N5O/c1-2-3-4-5-6-7-8-9-10-16-21-36-26(33-34-35-36)25(22-17-12-11-13-18-22)32-27(37)23-19-14-15-20-24(23)28(29,30)31/h11-15,17-21,25H,2-10,16H2,1H3/p+2/fC28H36F3N5O/h32-33H/q+2

InChI_3D 1S/C28H36F3N5O/c1-2-3-4-5-6-7-8-9-10-16-21-36-26(33-34-35-36)25(22-17-12-11-13-18-22)32-27(37)23-19-14-15-20-24(23)28(29,30)31/h11-15,17-21,25,33H,2-10,16H2,1H3,(H,32,37)/b36-21-/t25-/m0/s1

AuxInfo 1/5/N:15,16,17,18,19,20,21,22,23,24,1,3,4,2,5,25,7,8,6,9,26,11,10,12,27,13,14,28,35,36,37,33,29,30,31,32,34/E:(12,13)(17,18)(29,30,31)/F:m/E:m/CRV:36+1,37-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s11s13;s12;d13;s29;d30;s13w26s31;s14s27;d14;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s33;s29;/rC:-2.8251,-3.0368,0;-.193,5.0564,0;-1.8464,-2.8313,0;-3.4967,-2.2959,0;-.8581,5.8032,0;-.5016,4.1052,0;-1.5362,-1.8752,0;-3.1865,-1.3397,0;-1.8418,5.5967,0;-1.4854,3.8987,0;-2.2046,-1.1245,0;-2.1605,4.6434,0;;-2.0254,2.2341,0;7.4121,-3.8272,0;6.9108,-2.962,0;6.4095,-2.0967,0;5.9082,-1.2314,0;5.4068,-.3662,0;4.9055,.4991,0;4.4042,1.3643,0;3.9029,2.2296,0;3.4016,3.0949,0;2.5363,2.5935,0;1.671,2.0922,0;.8058,1.5909,0;-1.6646,.5401,0;-3.1392,4.4379,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.356,1.4912,0;-3.0035,2.0258,0;-3.3446,5.4166,0;-2.9337,3.4592,0;-4.1178,4.2325,0;-2.9794,-3.5124,0;.2964,5.1591,0;-1.5122,-3.2032,0;-3.9856,-2.4008,0;-.7017,6.2781,0;-.1675,3.7333,0;-1.0468,-1.7724,0;-3.5223,-.9693,0;-2.1744,5.9701,0;6.9795,-4.0779,0;7.8448,-3.5765,0;7.6628,-4.2598,0;7.3434,-2.7113,0;6.4782,-3.2126,0;5.9769,-2.3474,0;6.8421,-1.846,0;5.4755,-1.4821,0;6.3408,-.9808,0;4.9742,-.6168,0;5.8395,-.1155,0;4.4729,.2484,0;5.3382,.7497,0;3.9716,1.1137,0;4.8368,1.615,0;3.4702,1.9789,0;4.3355,2.4803,0;3.8342,3.3455,0;3.1509,3.5275,0;2.787,2.1609,0;2.2856,3.0262,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.1402,.6944,0;-.867,1.5954,0;.0121,-1.356,0;

Duplicates CHEMBL101278_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.sdf

Formula	C₂₈H₃₆F₃N₅O
MW	515.63
InChIKey	QGEAJFDBICAJPL-VGCXNRHJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	11.17
logP	7.7472
PSA	79.06
MR	139.384
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.10406
PM7_Total_Energy_ev	-6528.70891
PM7_Electronic_Energy_ev	-59531.97138
PM7_Dipole_Debye	16.11568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.906
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	543.86
PM7_COSMO_Volue_cubic_ang	637.76
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	-3.385
PM7_Energy_Gap_ev	3.385
PM7_Global_Hardness_ev	1.6925
PM7_Global_Softness_ev	0.5908419497784343
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-0.423125
PM7_Electrophilicity_ev	8.660800664697193
OPENEYE_Name	~{N}-[(~{S})-[(1~{Z})-1-dodecylidenetetrazole-1,4-diium-5-yl]-phenyl-methyl]-2-(trifluoromethyl)benzamide
SMILES	c1ccc(cc1)C(C2=[NH+]N=N[N+]2=CCCCCCCCCCCC)NC(=O)c3ccccc3C(F)(F)F
Canonical_SMILES	CCCCCCCCCCC/C=n/1nn[nH]c1[C@H](c1ccccc1)NC(=O)c1ccccc1C(F)(F)F
InChI	1/C28H34F3N5O/c1-2-3-4-5-6-7-8-9-10-16-21-36-26(33-34-35-36)25(22-17-12-11-13-18-22)32-27(37)23-19-14-15-20-24(23)28(29,30)31/h11-15,17-21,25H,2-10,16H2,1H3/p+2/fC28H36F3N5O/h32-33H/q+2
InChI_3D	1S/C28H36F3N5O/c1-2-3-4-5-6-7-8-9-10-16-21-36-26(33-34-35-36)25(22-17-12-11-13-18-22)32-27(37)23-19-14-15-20-24(23)28(29,30)31/h11-15,17-21,25,33H,2-10,16H2,1H3,(H,32,37)/b36-21-/t25-/m0/s1
AuxInfo	1/5/N:15,16,17,18,19,20,21,22,23,24,1,3,4,2,5,25,7,8,6,9,26,11,10,12,27,13,14,28,35,36,37,33,29,30,31,32,34/E:(12,13)(17,18)(29,30,31)/F:m/E:m/CRV:36+1,37-1/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s10;;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s11s13;s12;d13;s29;d30;s13w26s31;s14s27;d14;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s33;s29;/rC:-2.8251,-3.0368,0;-.193,5.0564,0;-1.8464,-2.8313,0;-3.4967,-2.2959,0;-.8581,5.8032,0;-.5016,4.1052,0;-1.5362,-1.8752,0;-3.1865,-1.3397,0;-1.8418,5.5967,0;-1.4854,3.8987,0;-2.2046,-1.1245,0;-2.1605,4.6434,0;;-2.0254,2.2341,0;7.4121,-3.8272,0;6.9108,-2.962,0;6.4095,-2.0967,0;5.9082,-1.2314,0;5.4068,-.3662,0;4.9055,.4991,0;4.4042,1.3643,0;3.9029,2.2296,0;3.4016,3.0949,0;2.5363,2.5935,0;1.671,2.0922,0;.8058,1.5909,0;-1.6646,.5401,0;-3.1392,4.4379,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.356,1.4912,0;-3.0035,2.0258,0;-3.3446,5.4166,0;-2.9337,3.4592,0;-4.1178,4.2325,0;-2.9794,-3.5124,0;.2964,5.1591,0;-1.5122,-3.2032,0;-3.9856,-2.4008,0;-.7017,6.2781,0;-.1675,3.7333,0;-1.0468,-1.7724,0;-3.5223,-.9693,0;-2.1744,5.9701,0;6.9795,-4.0779,0;7.8448,-3.5765,0;7.6628,-4.2598,0;7.3434,-2.7113,0;6.4782,-3.2126,0;5.9769,-2.3474,0;6.8421,-1.846,0;5.4755,-1.4821,0;6.3408,-.9808,0;4.9742,-.6168,0;5.8395,-.1155,0;4.4729,.2484,0;5.3382,.7497,0;3.9716,1.1137,0;4.8368,1.615,0;3.4702,1.9789,0;4.3355,2.4803,0;3.8342,3.3455,0;3.1509,3.5275,0;2.787,2.1609,0;2.2856,3.0262,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-2.1402,.6944,0;-.867,1.5954,0;.0121,-1.356,0;
Duplicates	CHEMBL101278_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101278_s0_t1.sdf