CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191759 (2534097)

Formula C₂₄H₂₄F₅N₅O

MW 493.49

InChIKey HKJOIWLYDJCTQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 5.9402

PSA 69.63

MR 115.631

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.31044

PM7_Total_Energy_ev -6824.17093

PM7_Electronic_Energy_ev -55377.14107

PM7_Dipole_Debye 7.27959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.176

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 448.99

PM7_COSMO_Volue_cubic_ang 545.42

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 10.176

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.5845

PM7_Electronigativity_ev 5.5845

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 3.3961276543613197

OPENEYE_Name 5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole

SMILES c1ccc(c(c1)c2nnc(n2C)C34CCC(CC3)(CC4)c5nc(on5)C6CC(C6)(F)F)C(F)(F)F

Canonical_SMILES Cn1c(nnc1[C@]12CC[C@](CC1)(CC2)c1noc(n1)C1CC(C1)(F)F)c1ccccc1C(F)(F)F

InChI 1/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3

InChI_3D 1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3/t21-,22+

AuxInfo 1/0/N:23,1,2,3,4,11,12,13,14,15,16,17,18,19,5,6,7,10,8,9,20,21,22,24,31,32,33,34,35,26,25,28,27,29,30/E:(6,7,8)(9,10,11)(12,13)(25,26)(27,28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;;s11;s12;s13;;;s10s17s18;s8s11s12s13;s9s14s15s16;s17s18;;s6;d7;s8d10;d8;d9s25;s7s9s23;s10s27;s22;s22;s24;s24;s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s23;s23;/rC:1.201,-3.1434,0;2.1963,-3.0459,0;.6142,-2.3336,0;2.609,-2.1293,0;1.0269,-1.417,0;2.0264,-1.3102,0;;-5.8798,2.4352,0;-1.308,.9518,0;-7.4974,2.4338,0;-4.5338,1.2078,0;-3.8942,3.0641,0;-4.6417,.7603,0;-3.2078,.7479,0;-2.5596,2.6311,0;-3.3071,.3273,0;-9.3983,1.8119,0;-8.7588,3.0732,0;-8.4478,2.1228,0;-4.9286,2.1266,0;-2.2592,1.2604,0;-9.7092,2.7623,0;-1.5903,-.8082,0;2.4369,-.3984,0;.3118,.9518,0;-6.689,1.8452,0;-6.1885,3.388,0;-.5007,1.5426,0;-1.0015,0,0;-7.1931,3.3867,0;-10.6596,2.4513,0;-10.0202,3.7127,0;3.3487,-.8089,0;1.5251,.0122,0;2.8474,.5135,0;.9958,-3.5993,0;2.4879,-3.452,0;.1168,-2.3845,0;3.1066,-2.0806,0;-4.5774,.7097,0;-5.0274,1.1284,0;-4.289,3.371,0;-3.6601,3.5059,0;-4.7116,.2652,0;-5.1415,.7436,0;-2.8697,.3795,0;-3.4822,.3299,0;-2.4912,3.1264,0;-2.06,2.6507,0;-2.9142,.0181,0;-3.5426,-.1138,0;-9.2428,1.3367,0;-9.8735,1.6564,0;-8.9143,3.5485,0;-8.2836,3.2287,0;-8.2924,1.6476,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;

Duplicates CHEMBL5191759

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.sdf

Formula	C₂₄H₂₄F₅N₅O
MW	493.49
InChIKey	HKJOIWLYDJCTQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	5.9402
PSA	69.63
MR	115.631
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.31044
PM7_Total_Energy_ev	-6824.17093
PM7_Electronic_Energy_ev	-55377.14107
PM7_Dipole_Debye	7.27959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.176
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	448.99
PM7_COSMO_Volue_cubic_ang	545.42
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	10.176
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.5845
PM7_Electronigativity_ev	5.5845
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	3.3961276543613197
OPENEYE_Name	5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
SMILES	c1ccc(c(c1)c2nnc(n2C)C34CCC(CC3)(CC4)c5nc(on5)C6CC(C6)(F)F)C(F)(F)F
Canonical_SMILES	Cn1c(nnc1[C@]12CC[C@](CC1)(CC2)c1noc(n1)C1CC(C1)(F)F)c1ccccc1C(F)(F)F
InChI	1/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
InChI_3D	1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3/t21-,22+
AuxInfo	1/0/N:23,1,2,3,4,11,12,13,14,15,16,17,18,19,5,6,7,10,8,9,20,21,22,24,31,32,33,34,35,26,25,28,27,29,30/E:(6,7,8)(9,10,11)(12,13)(25,26)(27,28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;;s11;s12;s13;;;s10s17s18;s8s11s12s13;s9s14s15s16;s17s18;;s6;d7;s8d10;d8;d9s25;s7s9s23;s10s27;s22;s22;s24;s24;s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s23;s23;/rC:1.201,-3.1434,0;2.1963,-3.0459,0;.6142,-2.3336,0;2.609,-2.1293,0;1.0269,-1.417,0;2.0264,-1.3102,0;;-5.8798,2.4352,0;-1.308,.9518,0;-7.4974,2.4338,0;-4.5338,1.2078,0;-3.8942,3.0641,0;-4.6417,.7603,0;-3.2078,.7479,0;-2.5596,2.6311,0;-3.3071,.3273,0;-9.3983,1.8119,0;-8.7588,3.0732,0;-8.4478,2.1228,0;-4.9286,2.1266,0;-2.2592,1.2604,0;-9.7092,2.7623,0;-1.5903,-.8082,0;2.4369,-.3984,0;.3118,.9518,0;-6.689,1.8452,0;-6.1885,3.388,0;-.5007,1.5426,0;-1.0015,0,0;-7.1931,3.3867,0;-10.6596,2.4513,0;-10.0202,3.7127,0;3.3487,-.8089,0;1.5251,.0122,0;2.8474,.5135,0;.9958,-3.5993,0;2.4879,-3.452,0;.1168,-2.3845,0;3.1066,-2.0806,0;-4.5774,.7097,0;-5.0274,1.1284,0;-4.289,3.371,0;-3.6601,3.5059,0;-4.7116,.2652,0;-5.1415,.7436,0;-2.8697,.3795,0;-3.4822,.3299,0;-2.4912,3.1264,0;-2.06,2.6507,0;-2.9142,.0181,0;-3.5426,-.1138,0;-9.2428,1.3367,0;-9.8735,1.6564,0;-8.9143,3.5485,0;-8.2836,3.2287,0;-8.2924,1.6476,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9945,-.5138,0;
Duplicates	CHEMBL5191759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191759.sdf