CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13024 (10786)

Formula C₁₇H₁₆BrFN₆O₄

MW 467.26

InChIKey UJEAABFSXKCSGI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.4271

PSA 119.4

MR 104.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.76732

PM7_Total_Energy_ev -5285.70089

PM7_Electronic_Energy_ev -37993.04478

PM7_Dipole_Debye 3.69743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 409.51

PM7_COSMO_Volue_cubic_ang 455.39

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.1754685569720067

OPENEYE_Name 2-[5-[3-[4-(2-bromo-5-fluoro-phenoxy)-1-piperidyl]isoxazol-5-yl]tetrazol-2-yl]acetic acid

SMILES c1cc(c(cc1F)OC2CCN(CC2)c3cc(on3)c4nnn(n4)CC(=O)O)Br

Canonical_SMILES OC(=O)Cn1nnc(n1)c1onc(c1)N1CCC(CC1)Oc1cc(F)ccc1Br

InChI 1/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)/f/h26H

InChI_3D 1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)

AuxInfo 1/1/N:1,2,12,13,14,15,3,4,17,6,16,7,5,8,9,11,10,29,28,19,20,18,21,23,22,24,26,27,25/E:(3,4)(5,6)(26,27)/F:1,2,12,13,14,15,3,4,17,6,16,7,5,8,9,11,10,29,28,19,20,18,21,23,22,26,24,27,25/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNNNNOOOOFBrHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;s8;;;;s12;s13;s12s13;s11;d9;s10;d10;d19;s17s20s21;s9s14s15;d11;s8s18;s11;s5s16;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s26;/rC:.1014,-4.1676,0;-.5462,-3.3989,0;1.4283,-3.0498,0;-.8109,3.5981,0;.7807,-2.281,0;1.0854,-3.9892,0;-.2099,-2.4517,0;-.5006,4.5486,0;0,3.0104,0;-1.0897,5.3567,0;-4.3032,6.9258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3522,6.6165,0;.811,3.5981,0;-.7793,6.3073,0;-2.0901,5.352,0;-1.5902,6.895,0;-2.4013,6.3073,0;0,2.0104,0;-4.5109,7.9039,0;.4998,4.5533,0;-5.0465,6.2568,0;1.1236,-1.3417,0;1.7297,-4.7539,0;-.8542,-1.6869,0;-.068,-4.6381,0;-1.0382,-3.4881,0;1.9207,-2.9627,0;-1.2865,3.4436,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.1976,7.092,0;-3.5069,6.141,0;-5.522,6.4114,0;

Duplicates DB13024

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.sdf

Formula	C₁₇H₁₆BrFN₆O₄
MW	467.26
InChIKey	UJEAABFSXKCSGI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.4271
PSA	119.4
MR	104.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.76732
PM7_Total_Energy_ev	-5285.70089
PM7_Electronic_Energy_ev	-37993.04478
PM7_Dipole_Debye	3.69743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	409.51
PM7_COSMO_Volue_cubic_ang	455.39
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.1754685569720067
OPENEYE_Name	2-[5-[3-[4-(2-bromo-5-fluoro-phenoxy)-1-piperidyl]isoxazol-5-yl]tetrazol-2-yl]acetic acid
SMILES	c1cc(c(cc1F)OC2CCN(CC2)c3cc(on3)c4nnn(n4)CC(=O)O)Br
Canonical_SMILES	OC(=O)Cn1nnc(n1)c1onc(c1)N1CCC(CC1)Oc1cc(F)ccc1Br
InChI	1/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)/f/h26H
InChI_3D	1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
AuxInfo	1/1/N:1,2,12,13,14,15,3,4,17,6,16,7,5,8,9,11,10,29,28,19,20,18,21,23,22,24,26,27,25/E:(3,4)(5,6)(26,27)/F:1,2,12,13,14,15,3,4,17,6,16,7,5,8,9,11,10,29,28,19,20,18,21,23,22,26,24,27,25/E:(3,4)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNNNNOOOOFBrHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;s8;;;;s12;s13;s12s13;s11;d9;s10;d10;d19;s17s20s21;s9s14s15;d11;s8s18;s11;s5s16;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s26;/rC:.1014,-4.1676,0;-.5462,-3.3989,0;1.4283,-3.0498,0;-.8109,3.5981,0;.7807,-2.281,0;1.0854,-3.9892,0;-.2099,-2.4517,0;-.5006,4.5486,0;0,3.0104,0;-1.0897,5.3567,0;-4.3032,6.9258,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.3522,6.6165,0;.811,3.5981,0;-.7793,6.3073,0;-2.0901,5.352,0;-1.5902,6.895,0;-2.4013,6.3073,0;0,2.0104,0;-4.5109,7.9039,0;.4998,4.5533,0;-5.0465,6.2568,0;1.1236,-1.3417,0;1.7297,-4.7539,0;-.8542,-1.6869,0;-.068,-4.6381,0;-1.0382,-3.4881,0;1.9207,-2.9627,0;-1.2865,3.4436,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.1976,7.092,0;-3.5069,6.141,0;-5.522,6.4114,0;
Duplicates	DB13024
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13024.sdf