CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07802 (7285)

Formula C₁₀H₆Br₂O₃

MW 333.96

InChIKey MSOLROYRAHCJNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.332

PSA 50.44

MR 64.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.23529

PM7_Total_Energy_ev -2639.23336

PM7_Electronic_Energy_ev -14508.76761

PM7_Dipole_Debye 7.91083

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 237.11

PM7_COSMO_Volue_cubic_ang 255.8

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.4035

PM7_Electronigativity_ev 5.4035

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.6275080444775747

OPENEYE_Name 3,8-dibromo-7-hydroxy-4-methyl-chromen-2-one

SMILES c1cc(c(c2c1c(c(c(=O)o2)Br)C)Br)O

Canonical_SMILES Oc1ccc2c(c1Br)oc(=O)c(c2C)Br

InChI 1/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

InChI_3D 1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

AuxInfo 1/0/N:10,1,2,7,3,5,8,6,4,9,15,14,13,11,12/rA:21nCCCCCCCCCCOOOBrBrHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;s7;d9;s4s9;s5;s6;s8;s1;s2;s10;s10;s10;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;

Duplicates DB07802

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.sdf

Formula	C₁₀H₆Br₂O₃
MW	333.96
InChIKey	MSOLROYRAHCJNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.332
PSA	50.44
MR	64.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.23529
PM7_Total_Energy_ev	-2639.23336
PM7_Electronic_Energy_ev	-14508.76761
PM7_Dipole_Debye	7.91083
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	237.11
PM7_COSMO_Volue_cubic_ang	255.8
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.4035
PM7_Electronigativity_ev	5.4035
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.6275080444775747
OPENEYE_Name	3,8-dibromo-7-hydroxy-4-methyl-chromen-2-one
SMILES	c1cc(c(c2c1c(c(c(=O)o2)Br)C)Br)O
Canonical_SMILES	Oc1ccc2c(c1Br)oc(=O)c(c2C)Br
InChI	1/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
InChI_3D	1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
AuxInfo	1/0/N:10,1,2,7,3,5,8,6,4,9,15,14,13,11,12/rA:21nCCCCCCCCCCOOOBrBrHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;s7;d9;s4s9;s5;s6;s8;s1;s2;s10;s10;s10;s13;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;.8677,-.9978,0;-.4327,-.2506,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;
Duplicates	DB07802
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07802.sdf