CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199082 (2542026)

Formula C₂₇H₁₆F₃N₅O₃

MW 515.45

InChIKey NHJNUMVENXFVKG-CSKMVECVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.03

logP 6.6288

PSA 116.93

MR 131.684

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.78394

PM7_Total_Energy_ev -6742.88318

PM7_Electronic_Energy_ev -53514.29126

PM7_Dipole_Debye 7.49866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 488.76

PM7_COSMO_Volue_cubic_ang 543.63

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.8085770747026593

OPENEYE_Name 4-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]benzenecarbohydroxamic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)c6ccc(cc6)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)c1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2

InChI 1/C27H16F3N5O3/c28-27(29,30)17-11-9-14(10-12-17)22-23-19(18-3-1-2-4-20(18)31-23)13-21(32-22)26-34-33-25(38-26)16-7-5-15(6-8-16)24(36)35-37/h1-13,31,37H,(H,35,36)/f/h35H

InChI_3D 1S/C27H16F3N5O3/c28-27(29,30)17-11-9-14(10-12-17)22-23-19(18-3-1-2-4-20(18)31-23)13-21(32-22)26-34-33-25(38-26)16-7-5-15(6-8-16)24(36)35-37/h1-13,31,37H,(H,35,36)

AuxInfo 1/1/N:1,2,3,12,8,9,4,5,6,7,10,11,13,16,18,17,19,14,15,20,22,23,21,26,24,25,27,36,37,38,31,28,29,30,32,33,35,34/E:(5,6)(7,8)(9,10)(11,12)(28,29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;d3;d13s14;s6d7;s4d5;s8d9;s10d11;d12s14;s15;s13;s16d21;s17;s22;s18;s19;d22s23;d24;d25s29;s20s21;s26;d26;s24s25;s32;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s32;s35;/rC:;-.3143,.9606,0;.9816,-.2059,0;8.0266,-1.0204,0;7.6617,-2.7166,0;3.5853,3.3965,0;5.2357,2.8615,0;9.0093,-1.2317,0;8.6445,-2.928,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;7.3578,-1.7639,0;9.3232,-2.1866,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;6.3801,-1.5536,0;4.9782,-.7423,0;10.3009,-2.3969,0;5.1854,5.5195,0;4.6201,.9615,0;5.6335,-2.2212,0;4.7667,-1.7196,0;2.1552,2.0893,0;10.9718,-1.6554,0;10.6076,-3.3487,0;5.9728,-.6353,0;11.9494,-1.8656,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;7.8725,-.5447,0;7.3257,-3.0869,0;3.0964,3.2915,0;5.57,2.4897,0;9.3437,-.86,0;8.7964,-3.4043,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;3.1701,-.6803,0;2.1548,2.5893,0;10.8184,-1.1795,0;12.2849,-1.4949,0;

Duplicates CHEMBL5199082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.sdf

Formula	C₂₇H₁₆F₃N₅O₃
MW	515.45
InChIKey	NHJNUMVENXFVKG-CSKMVECVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.03
logP	6.6288
PSA	116.93
MR	131.684
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.78394
PM7_Total_Energy_ev	-6742.88318
PM7_Electronic_Energy_ev	-53514.29126
PM7_Dipole_Debye	7.49866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	488.76
PM7_COSMO_Volue_cubic_ang	543.63
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.8085770747026593
OPENEYE_Name	4-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]benzenecarbohydroxamic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)c6ccc(cc6)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)c1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2
InChI	1/C27H16F3N5O3/c28-27(29,30)17-11-9-14(10-12-17)22-23-19(18-3-1-2-4-20(18)31-23)13-21(32-22)26-34-33-25(38-26)16-7-5-15(6-8-16)24(36)35-37/h1-13,31,37H,(H,35,36)/f/h35H
InChI_3D	1S/C27H16F3N5O3/c28-27(29,30)17-11-9-14(10-12-17)22-23-19(18-3-1-2-4-20(18)31-23)13-21(32-22)26-34-33-25(38-26)16-7-5-15(6-8-16)24(36)35-37/h1-13,31,37H,(H,35,36)
AuxInfo	1/1/N:1,2,3,12,8,9,4,5,6,7,10,11,13,16,18,17,19,14,15,20,22,23,21,26,24,25,27,36,37,38,31,28,29,30,32,33,35,34/E:(5,6)(7,8)(9,10)(11,12)(28,29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;d3;d13s14;s6d7;s4d5;s8d9;s10d11;d12s14;s15;s13;s16d21;s17;s22;s18;s19;d22s23;d24;d25s29;s20s21;s26;d26;s24s25;s32;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s31;s32;s35;/rC:;-.3143,.9606,0;.9816,-.2059,0;8.0266,-1.0204,0;7.6617,-2.7166,0;3.5853,3.3965,0;5.2357,2.8615,0;9.0093,-1.2317,0;8.6445,-2.928,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;7.3578,-1.7639,0;9.3232,-2.1866,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;6.3801,-1.5536,0;4.9782,-.7423,0;10.3009,-2.3969,0;5.1854,5.5195,0;4.6201,.9615,0;5.6335,-2.2212,0;4.7667,-1.7196,0;2.1552,2.0893,0;10.9718,-1.6554,0;10.6076,-3.3487,0;5.9728,-.6353,0;11.9494,-1.8656,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;7.8725,-.5447,0;7.3257,-3.0869,0;3.0964,3.2915,0;5.57,2.4897,0;9.3437,-.86,0;8.7964,-3.4043,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;3.1701,-.6803,0;2.1548,2.5893,0;10.8184,-1.1795,0;12.2849,-1.4949,0;
Duplicates	CHEMBL5199082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199082.sdf