CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05035 (5323)

Formula C₁₈H₁₇Br₂NO₅

MW 487.14

InChIKey VPCSYAVXDAUHLT-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.3191

PSA 95.86

MR 105.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.51365

PM7_Total_Energy_ev -4548.21371

PM7_Electronic_Energy_ev -34033.25404

PM7_Dipole_Debye 4.64904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 382.88

PM7_COSMO_Volue_cubic_ang 454.09

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.84765625

OPENEYE_Name 3-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)anilino]-3-oxo-propanoic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br)C(C)C)O

Canonical_SMILES O=C(Nc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O)CC(=O)O

InChI 1/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

AuxInfo 1/1/N:15,16,1,2,4,5,3,17,18,7,8,6,11,12,9,13,14,10,25,26,19,22,20,21,23,24/E:(1,2)(5,6)(13,14)(19,20)(24,25)/F:15,16,1,2,4,5,3,17,18,7,8,6,11,12,9,13,14,10,25,26,19,22,20,23,21,24/E:(1,2)(5,6)(13,14)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;;;;s13s14;s6s15s16;s7s13;d13;d14;s9;s14;s8s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,1.5027,0;-2.607,-3.2448,0;;0,2.0104,0;-.866,-2.25,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;-4.339,-3.2372,0;-6.0755,-4.2296,0;1.2376,2.8676,0;2.2324,1.1326,0;-5.2072,-3.7334,0;1.735,2.0001,0;-3.4752,-3.741,0;-4.3346,-2.2372,0;-6.0799,-5.2296,0;0,3.7604,0;-6.9393,-3.7258,0;0,-1.75,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-5.4553,-3.2993,0;-4.9592,-4.1675,0;2.1687,2.2489,0;-3.4774,-4.241,0;-.433,4.0104,0;-7.3734,-3.9738,0;

Duplicates DB05035

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.sdf

Formula	C₁₈H₁₇Br₂NO₅
MW	487.14
InChIKey	VPCSYAVXDAUHLT-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.3191
PSA	95.86
MR	105.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.51365
PM7_Total_Energy_ev	-4548.21371
PM7_Electronic_Energy_ev	-34033.25404
PM7_Dipole_Debye	4.64904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	382.88
PM7_COSMO_Volue_cubic_ang	454.09
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.84765625
OPENEYE_Name	3-[3,5-dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)anilino]-3-oxo-propanoic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br)C(C)C)O
Canonical_SMILES	O=C(Nc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O)CC(=O)O
InChI	1/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
AuxInfo	1/1/N:15,16,1,2,4,5,3,17,18,7,8,6,11,12,9,13,14,10,25,26,19,22,20,21,23,24/E:(1,2)(5,6)(13,14)(19,20)(24,25)/F:15,16,1,2,4,5,3,17,18,7,8,6,11,12,9,13,14,10,25,26,19,22,20,23,21,24/E:(1,2)(5,6)(13,14)(19,20)/rA:43nCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;;s4d10;d5s10;;;;;s13s14;s6s15s16;s7s13;d13;d14;s9;s14;s8s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-2.6011,-2.2448,0;-1.738,-3.75,0;.8675,1.5027,0;-2.607,-3.2448,0;;0,2.0104,0;-.866,-2.25,0;-1.7351,-1.7448,0;-.8631,-3.2551,0;-4.339,-3.2372,0;-6.0755,-4.2296,0;1.2376,2.8676,0;2.2324,1.1326,0;-5.2072,-3.7334,0;1.735,2.0001,0;-3.4752,-3.741,0;-4.3346,-2.2372,0;-6.0799,-5.2296,0;0,3.7604,0;-6.9393,-3.7258,0;0,-1.75,0;-1.7336,-.7448,0;.0015,-3.7577,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-3.0334,-1.9935,0;-1.7409,-4.25,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-5.4553,-3.2993,0;-4.9592,-4.1675,0;2.1687,2.2489,0;-3.4774,-4.241,0;-.433,4.0104,0;-7.3734,-3.9738,0;
Duplicates	DB05035
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05035.sdf