CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05835 (5582)

Formula C₁₆H₉BrF₆N₆O

MW 495.19

InChIKey OQRAKHDEGGGWQO-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.4568

PSA 95.59

MR 96.0391

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.85956

PM7_Total_Energy_ev -6514.89305

PM7_Electronic_Energy_ev -43161.87549

PM7_Dipole_Debye 8.68172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 440.81

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.469

PM7_Electronigativity_ev 5.469

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.738745125

OPENEYE_Name 1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2~{H}-tetrazol-5-yl)phenyl]urea

SMILES c1cc(cc(c1c2nn[nH]n2)NC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Br

Canonical_SMILES O=C(Nc1cc(Br)ccc1c1nn[nH]n1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)/f/h24-25,28H

InChI_3D 1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)

AuxInfo 1/1/N:2,1,3,4,5,6,8,9,12,10,7,11,13,14,15,16,30,24,25,26,27,28,29,21,22,17,18,19,20,23/E:(4,5)(7,8)(15,16)(18,19,20,21,22,23)(26,27)(28,29)/F:2,1,3,4,5,6,8,9,12,10,7,11,13,14,15,16,30,24,25,26,27,28,29,21,22,18,17,20,19,23/E:(4,5)(7,8)(15,16)(18,19,20,21,22,23)/rA:39nCCCCCCCCCCCCCCCCNNNNNNOFFFFFFBrHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;s7;;s8;s9;s13;d13;d17;s18s19;s10s14;s11s14;d14;s15;s15;s15;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s20;s21;s22;/rC:-1.6921,-.363,0;-2.6483,-.0528,0;-.4989,6.5477,0;.6608,5.257,0;-1.0367,4.898,0;-2.1128,1.5975,0;-.9512,.3086,0;.4528,6.2404,0;-1.2447,5.8814,0;-.0829,4.5808,0;-1.1567,1.2873,0;-2.8635,.929,0;;-.6198,2.934,0;1.1956,6.9099,0;-2.195,6.1928,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.124,3.6024,0;-.4129,1.9557,0;-1.5705,3.244,0;.5262,7.6527,0;1.8651,6.167,0;1.9385,7.5793,0;-2.5063,5.2425,0;-1.8836,7.1431,0;-3.1452,6.5041,0;-3.8147,1.2376,0;-1.5872,-.8519,0;-3.0187,-.3886,0;-.6023,7.0368,0;1.1366,5.1034,0;-1.4096,4.5649,0;-2.2156,2.0868,0;2.0955,.1538,0;.5994,3.4474,0;.0625,1.8007,0;

Duplicates DB05835

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.sdf

Formula	C₁₆H₉BrF₆N₆O
MW	495.19
InChIKey	OQRAKHDEGGGWQO-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.4568
PSA	95.59
MR	96.0391
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.85956
PM7_Total_Energy_ev	-6514.89305
PM7_Electronic_Energy_ev	-43161.87549
PM7_Dipole_Debye	8.68172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	440.81
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.469
PM7_Electronigativity_ev	5.469
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.738745125
OPENEYE_Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-bromo-2-(2~{H}-tetrazol-5-yl)phenyl]urea
SMILES	c1cc(cc(c1c2nn[nH]n2)NC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Br
Canonical_SMILES	O=C(Nc1cc(Br)ccc1c1nn[nH]n1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)/f/h24-25,28H
InChI_3D	1S/C16H9BrF6N6O/c17-9-1-2-11(13-26-28-29-27-13)12(6-9)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
AuxInfo	1/1/N:2,1,3,4,5,6,8,9,12,10,7,11,13,14,15,16,30,24,25,26,27,28,29,21,22,17,18,19,20,23/E:(4,5)(7,8)(15,16)(18,19,20,21,22,23)(26,27)(28,29)/F:2,1,3,4,5,6,8,9,12,10,7,11,13,14,15,16,30,24,25,26,27,28,29,21,22,18,17,20,19,23/E:(4,5)(7,8)(15,16)(18,19,20,21,22,23)/rA:39nCCCCCCCCCCCCCCCCNNNNNNOFFFFFFBrHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;s7;;s8;s9;s13;d13;d17;s18s19;s10s14;s11s14;d14;s15;s15;s15;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s20;s21;s22;/rC:-1.6921,-.363,0;-2.6483,-.0528,0;-.4989,6.5477,0;.6608,5.257,0;-1.0367,4.898,0;-2.1128,1.5975,0;-.9512,.3086,0;.4528,6.2404,0;-1.2447,5.8814,0;-.0829,4.5808,0;-1.1567,1.2873,0;-2.8635,.929,0;;-.6198,2.934,0;1.1956,6.9099,0;-2.195,6.1928,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;.124,3.6024,0;-.4129,1.9557,0;-1.5705,3.244,0;.5262,7.6527,0;1.8651,6.167,0;1.9385,7.5793,0;-2.5063,5.2425,0;-1.8836,7.1431,0;-3.1452,6.5041,0;-3.8147,1.2376,0;-1.5872,-.8519,0;-3.0187,-.3886,0;-.6023,7.0368,0;1.1366,5.1034,0;-1.4096,4.5649,0;-2.2156,2.0868,0;2.0955,.1538,0;.5994,3.4474,0;.0625,1.8007,0;
Duplicates	DB05835
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05835.sdf