CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187866_s0_t0 (2529804)

Formula C₂₆H₂₅F₃N₆O

MW 494.52

InChIKey XIXKTEUJYMGEKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.3613

PSA 71.86

MR 128.322

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.70847

PM7_Total_Energy_ev -6336.07618

PM7_Electronic_Energy_ev -57610.16843

PM7_Dipole_Debye 6.97415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 453.48

PM7_COSMO_Volue_cubic_ang 584.88

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.0975313400576368

OPENEYE_Name ~{N}-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-(3-pyridyl)methyl]cyclopropanamine

SMILES c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cccnc3)N(C4CC4)Cc5cc(ccc5OC)C(F)(F)F

Canonical_SMILES COc1ccc(cc1CN([C@@H](c1[nH]nnn1c1ccccc1C)c1cccnc1)C1CC1)C(F)(F)F

InChI 1/C26H25F3N6O/c1-17-6-3-4-8-22(17)35-25(31-32-33-35)24(18-7-5-13-30-15-18)34(21-10-11-21)16-19-14-20(26(27,28)29)9-12-23(19)36-2/h3-9,12-15,21,24H,10-11,16H2,1-2H3

InChI_3D 1S/C26H26F3N6O/c1-17-6-3-4-8-22(17)35-25(31-32-33-35)24(18-7-5-13-30-15-18)34(21-10-11-21)16-19-14-20(26(27,28)29)9-12-23(19)36-2/h3-9,12-15,21,24H,10-11,16H2,1-2H3,(H,31,32,33)/t24-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,7,6,19,20,8,10,9,11,24,14,13,15,12,21,16,17,25,18,26,34,35,36,28,27,29,30,32,31,33/E:(10,11)(27,28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;;s3;;s6d9;s5d11;d4;s9;d7s14;s8d15;;;s19;s19s20;s14;;s15;s13s18;s12;s18;d10s11;s27;d29;s16d18s30;s21s24s25;s17s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:5.4363,2.0959,0;4.4842,1.79,0;-.8675,.4975,0;6.1812,1.4287,0;;4.2599,-5.362,0;4.2749,.8068,0;3.2547,-5.3636,0;4.2573,-3.627,0;-.8675,1.5027,0;.8675,1.5027,0;4.7561,-4.4938,0;.8675,.4975,0;5.9718,.4455,0;3.2521,-3.6286,0;5.0176,.1296,0;2.7457,-4.4968,0;3.896,-1.2569,0;.7044,-2.2298,0;-.0609,-1.5862,0;.8805,-1.2435,0;6.7167,-.2217,0;1.247,-5.3651,0;2.3793,-2.1117,0;2.3818,-.3797,0;5.7561,-4.4923,0;3.9961,-2.2519,0;0,2.0104,0;4.9753,-2.462,0;5.4798,-1.5967,0;4.8093,-.8485,0;1.8805,-1.245,0;1.7457,-4.4983,0;5.7546,-3.4923,0;5.7576,-5.4923,0;6.7561,-4.4908,0;5.5404,2.585,0;4.1132,2.1252,0;-1.3001,.2469,0;6.6565,1.5837,0;0,-.5,0;4.5111,-5.7943,0;3.7988,.6539,0;3.0066,-5.7977,0;4.5072,-3.194,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4538,-2.6625,0;1.1739,-2.4017,0;-.3108,-1.1531,0;-.4442,-1.9073,0;.7941,-.7511,0;6.3831,-.5941,0;7.0503,.1507,0;7.0891,-.5553,0;1.6804,-5.6144,0;.8136,-5.1157,0;.9976,-5.7985,0;1.9459,-2.3611,0;2.8126,-1.8624,0;2.6324,.053,0;

Duplicates CHEMBL5187866_s0_t0;CHEMBL5187866_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.sdf

Formula	C₂₆H₂₅F₃N₆O
MW	494.52
InChIKey	XIXKTEUJYMGEKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.3613
PSA	71.86
MR	128.322
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.70847
PM7_Total_Energy_ev	-6336.07618
PM7_Electronic_Energy_ev	-57610.16843
PM7_Dipole_Debye	6.97415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	453.48
PM7_COSMO_Volue_cubic_ang	584.88
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.0975313400576368
OPENEYE_Name	~{N}-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-(3-pyridyl)methyl]cyclopropanamine
SMILES	c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cccnc3)N(C4CC4)Cc5cc(ccc5OC)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1CN([C@@H](c1[nH]nnn1c1ccccc1C)c1cccnc1)C1CC1)C(F)(F)F
InChI	1/C26H25F3N6O/c1-17-6-3-4-8-22(17)35-25(31-32-33-35)24(18-7-5-13-30-15-18)34(21-10-11-21)16-19-14-20(26(27,28)29)9-12-23(19)36-2/h3-9,12-15,21,24H,10-11,16H2,1-2H3
InChI_3D	1S/C26H26F3N6O/c1-17-6-3-4-8-22(17)35-25(31-32-33-35)24(18-7-5-13-30-15-18)34(21-10-11-21)16-19-14-20(26(27,28)29)9-12-23(19)36-2/h3-9,12-15,21,24H,10-11,16H2,1-2H3,(H,31,32,33)/t24-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,7,6,19,20,8,10,9,11,24,14,13,15,12,21,16,17,25,18,26,34,35,36,28,27,29,30,32,31,33/E:(10,11)(27,28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6;;s3;;s6d9;s5d11;d4;s9;d7s14;s8d15;;;s19;s19s20;s14;;s15;s13s18;s12;s18;d10s11;s27;d29;s16d18s30;s21s24s25;s17s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;/rC:5.4363,2.0959,0;4.4842,1.79,0;-.8675,.4975,0;6.1812,1.4287,0;;4.2599,-5.362,0;4.2749,.8068,0;3.2547,-5.3636,0;4.2573,-3.627,0;-.8675,1.5027,0;.8675,1.5027,0;4.7561,-4.4938,0;.8675,.4975,0;5.9718,.4455,0;3.2521,-3.6286,0;5.0176,.1296,0;2.7457,-4.4968,0;3.896,-1.2569,0;.7044,-2.2298,0;-.0609,-1.5862,0;.8805,-1.2435,0;6.7167,-.2217,0;1.247,-5.3651,0;2.3793,-2.1117,0;2.3818,-.3797,0;5.7561,-4.4923,0;3.9961,-2.2519,0;0,2.0104,0;4.9753,-2.462,0;5.4798,-1.5967,0;4.8093,-.8485,0;1.8805,-1.245,0;1.7457,-4.4983,0;5.7546,-3.4923,0;5.7576,-5.4923,0;6.7561,-4.4908,0;5.5404,2.585,0;4.1132,2.1252,0;-1.3001,.2469,0;6.6565,1.5837,0;0,-.5,0;4.5111,-5.7943,0;3.7988,.6539,0;3.0066,-5.7977,0;4.5072,-3.194,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4538,-2.6625,0;1.1739,-2.4017,0;-.3108,-1.1531,0;-.4442,-1.9073,0;.7941,-.7511,0;6.3831,-.5941,0;7.0503,.1507,0;7.0891,-.5553,0;1.6804,-5.6144,0;.8136,-5.1157,0;.9976,-5.7985,0;1.9459,-2.3611,0;2.8126,-1.8624,0;2.6324,.053,0;
Duplicates	CHEMBL5187866_s0_t0;CHEMBL5187866_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187866_s0_t0.sdf