CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190500 (2532734)

Formula C₇H₁₂BrNO₅

MW 270.08

InChIKey VXNDJHIRTVJHQB-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -1.6726

PSA 99.02

MR 49.0911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.91266

PM7_Total_Energy_ev -2907.12499

PM7_Electronic_Energy_ev -16296.31517

PM7_Dipole_Debye 2.59499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 234.02

PM7_COSMO_Volue_cubic_ang 248.41

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -5.368

PM7_Electronigativity_ev 5.368

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.9596778964667214

OPENEYE_Name 2-bromo-~{N}-[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]acetamide

SMILES C(=O)(CBr)NC1C(C(C(O1)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)NC(=O)CBr

InChI 1/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/f/h9H

InChI_3D 1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,7,4,1,2,3,5,14,8,13,9,11,12,10/F:m/rA:26cCCCCCCCNOOOOOBrHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s4s5;s2;s3;s7;s6;s2;s3;s4;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.3133,.9497,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.8161,3.5472,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8824,2.9322,0;3.7479,2.4313,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;

Duplicates CHEMBL5190500;CHEMBL5205460

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.sdf

Formula	C₇H₁₂BrNO₅
MW	270.08
InChIKey	VXNDJHIRTVJHQB-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-1.6726
PSA	99.02
MR	49.0911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.91266
PM7_Total_Energy_ev	-2907.12499
PM7_Electronic_Energy_ev	-16296.31517
PM7_Dipole_Debye	2.59499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	234.02
PM7_COSMO_Volue_cubic_ang	248.41
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-5.368
PM7_Electronigativity_ev	5.368
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.9596778964667214
OPENEYE_Name	2-bromo-~{N}-[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]acetamide
SMILES	C(=O)(CBr)NC1C(C(C(O1)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)NC(=O)CBr
InChI	1/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/f/h9H
InChI_3D	1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,7,4,1,2,3,5,14,8,13,9,11,12,10/F:m/rA:26cCCCCCCCNOOOOOBrHHHHHHHHHHHH/rB:;s2;s2;s3;s1;s4;s1s5;d1;s4s5;s2;s3;s7;s6;s2;s3;s4;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:2.8142,1.8162,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-1.1837,2.4661,0;1.8142,1.8173,0;3.3133,.9497,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.8161,3.5472,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;2.8824,2.9322,0;3.7479,2.4313,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5647,2.2506,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;
Duplicates	CHEMBL5190500;CHEMBL5205460
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190500.sdf