CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185050_p0 (2526808)

Formula C₂₄H₂₁F₆N₃O

MW 481.45

InChIKey BUNJEMWXCCVMKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.5554

PSA 47.04

MR 118.038

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.3164

PM7_Total_Energy_ev -6879.45999

PM7_Electronic_Energy_ev -51638.21786

PM7_Dipole_Debye 6.26606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 456.72

PM7_COSMO_Volue_cubic_ang 526.16

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -5.3685

PM7_Electronigativity_ev 5.3685

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.770874296742117

OPENEYE_Name 5-(4-piperidylmethoxy)-2,3-bis[4-(trifluoromethyl)phenyl]pyrazine

SMILES c1cc(ccc1c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)C(F)(F)F)(F)F

InChI 1/C24H21F6N3O/c25-23(26,27)18-5-1-16(2-6-18)21-22(17-3-7-19(8-4-17)24(28,29)30)33-20(13-32-21)34-14-15-9-11-31-12-10-15/h1-8,13,15,31H,9-12,14H2

InChI_3D 1S/C24H21F6N3O/c25-23(26,27)18-5-1-16(2-6-18)21-22(17-3-7-19(8-4-17)24(28,29)30)33-20(13-32-21)34-14-15-9-11-31-12-10-15/h1-8,13,15,31H,9-12,14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,18,19,20,9,22,21,10,11,12,13,16,14,15,23,24,29,30,31,32,33,34,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26,27)(28,29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s21;s12;s13;s9d14;d15s16;s19s20;s16s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;2.6052,2.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-3.6181,-3.2512,0;-4.6205,-1.5206,0;-4.9847,-2.8871,0;-3.9764,2.1328,0;-2.9814,3.8677,0;-4.3464,3.4978,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;

Duplicates CHEMBL5185050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.sdf

Formula	C₂₄H₂₁F₆N₃O
MW	481.45
InChIKey	BUNJEMWXCCVMKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.5554
PSA	47.04
MR	118.038
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.3164
PM7_Total_Energy_ev	-6879.45999
PM7_Electronic_Energy_ev	-51638.21786
PM7_Dipole_Debye	6.26606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	456.72
PM7_COSMO_Volue_cubic_ang	526.16
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-5.3685
PM7_Electronigativity_ev	5.3685
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.770874296742117
OPENEYE_Name	5-(4-piperidylmethoxy)-2,3-bis[4-(trifluoromethyl)phenyl]pyrazine
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)c1nc(OCC2CCNCC2)cnc1c1ccc(cc1)C(F)(F)F)(F)F
InChI	1/C24H21F6N3O/c25-23(26,27)18-5-1-16(2-6-18)21-22(17-3-7-19(8-4-17)24(28,29)30)33-20(13-32-21)34-14-15-9-11-31-12-10-15/h1-8,13,15,31H,9-12,14H2
InChI_3D	1S/C24H21F6N3O/c25-23(26,27)18-5-1-16(2-6-18)21-22(17-3-7-19(8-4-17)24(28,29)30)33-20(13-32-21)34-14-15-9-11-31-12-10-15/h1-8,13,15,31H,9-12,14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,18,19,20,9,22,21,10,11,12,13,16,14,15,23,24,29,30,31,32,33,34,27,25,26,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(25,26,27)(28,29,30)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s21;s12;s13;s9d14;d15s16;s19s20;s16s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;2.6052,2.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-3.6181,-3.2512,0;-4.6205,-1.5206,0;-4.9847,-2.8871,0;-3.9764,2.1328,0;-2.9814,3.8677,0;-4.3464,3.4978,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;3.1052,2.5011,0;2.1052,2.504,0;4.2276,6.1726,0;
Duplicates	CHEMBL5185050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185050_p0.sdf