CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101148_p7_t0 (1230)

Formula C₂₄H₂₅F₆N₄O

MW 499.49

InChIKey UVXYGQKELRXDBW-KSWSDTCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 6.4779

PSA 55.24

MR 120.72

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.5682

PM7_Total_Energy_ev -7113.1013

PM7_Electronic_Energy_ev -61294.82765

PM7_Dipole_Debye 18.59373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.763

PM7_LUMO_Energy_ev -3.584

PM7_COSMO_Area_square_ang 427.78

PM7_COSMO_Volue_cubic_ang 563.9

PM7_Electron_Affinity_ev 3.584

PM7_Ionization_Energy_ev 12.763

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -8.1735

PM7_Electronigativity_ev 8.1735

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 7.278146012637542

OPENEYE_Name (1~{R},2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1~{H}-1,2,4-triazol-3-ylmethyl)piperidin-1-ium

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3nc[nH]n3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1n[nH]cn1

InChI 1/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/fC24H25F6N4O/h32,34H/q+1

InChI_3D 1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/t15-,20+,22+/m1/s1

AuxInfo 1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,9,22,10,11,12,13,19,14,18,23,24,30,31,32,33,34,35,25,27,26,28,29/E:(3,4)(6,7)(10,11)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s6d8;d7s8;;;s15;s15;s10;s16s18;;s14;s11s20;s12;s13;d9s14;d14;s9s26;s17s18s21;s19s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s27;s28;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;-3.1457,4.9674,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;-1.1275,3.3488,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;-2.7706,4.0405,0;-1.5302,5.0855,0;-2.3837,5.6155,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-3.6313,5.0866,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7511,1.3354,0;-2.4209,6.1141,0;.3221,2.3928,0;

Duplicates CHEMBL101148_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.sdf

Formula	C₂₄H₂₅F₆N₄O
MW	499.49
InChIKey	UVXYGQKELRXDBW-KSWSDTCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	6.4779
PSA	55.24
MR	120.72
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.5682
PM7_Total_Energy_ev	-7113.1013
PM7_Electronic_Energy_ev	-61294.82765
PM7_Dipole_Debye	18.59373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.763
PM7_LUMO_Energy_ev	-3.584
PM7_COSMO_Area_square_ang	427.78
PM7_COSMO_Volue_cubic_ang	563.9
PM7_Electron_Affinity_ev	3.584
PM7_Ionization_Energy_ev	12.763
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-8.1735
PM7_Electronigativity_ev	8.1735
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	7.278146012637542
OPENEYE_Name	(1~{R},2~{S},3~{S})-3-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenyl-1-(1~{H}-1,2,4-triazol-3-ylmethyl)piperidin-1-ium
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3nc[nH]n3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1n[nH]cn1
InChI	1/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/fC24H25F6N4O/h32,34H/q+1
InChI_3D	1S/C24H24F6N4O/c1-15(17-10-18(23(25,26)27)12-19(11-17)24(28,29)30)35-20-8-5-9-34(13-21-31-14-32-33-21)22(20)16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15,20,22H,5,8-9,13H2,1H3,(H,31,32,33)/p+1/t15-,20+,22+/m1/s1
AuxInfo	1/1/N:20,1,2,3,15,4,5,16,17,6,7,8,21,9,22,10,11,12,13,19,14,18,23,24,30,31,32,33,34,35,25,27,26,28,29/E:(3,4)(6,7)(10,11)(18,19)(23,24)(25,26,27,28,29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;s6d8;d7s8;;;s15;s15;s10;s16s18;;s14;s11s20;s12;s13;d9s14;d14;s9s26;s17s18s21;s19s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s27;s28;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;5.2043,.3794,0;4.9072,2.0889,0;6.5362,1.4915,0;-3.1457,4.9674,0;1.4725,3.1448,0;4.5612,1.1451,0;6.1901,.5478,0;5.8965,2.2668,0;-1.7718,4.1135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.0101,-.1421,0;-1.1275,3.3488,0;2.8375,.8429,0;6.8299,-.2208,0;6.2408,3.2057,0;-2.7706,4.0405,0;-1.5302,5.0855,0;-2.3837,5.6155,0;0,2.0104,0;1.8525,.6702,0;7.5984,.4191,0;6.0614,-.8606,0;7.4697,-.9893,0;5.3019,3.55,0;7.1797,2.8614,0;6.5851,4.1446,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;5.0322,-.0901,0;4.5856,2.4717,0;7.029,1.5757,0;-3.6313,5.0866,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.5026,-.0557,0;2.5177,-.2284,0;3.0965,-.6346,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.7511,1.3354,0;-2.4209,6.1141,0;.3221,2.3928,0;
Duplicates	CHEMBL101148_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101148_p7_t0.sdf