CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39401_s0 (12745)

Formula C₈H₁₀Br₄O₂

MW 457.78

InChIKey VSBCUTLTLUSECJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.9452

PSA 37.3

MR 71.4858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.85902

PM7_Total_Energy_ev -2597.82207

PM7_Electronic_Energy_ev -15188.75359

PM7_Dipole_Debye 3.5529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.44

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 258.34

PM7_COSMO_Volue_cubic_ang 314.72

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 10.44

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.8285

PM7_Electronigativity_ev 5.8285

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 3.6833364686110808

OPENEYE_Name (1~{R},3~{R})-2,2-dimethyl-3-[(1~{R})-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylic acid

SMILES C(=O)(C1C(C1(C)C)C(C(Br)(Br)Br)Br)O

Canonical_SMILES Br[C@@H](C(Br)(Br)Br)[C@@H]1[C@H](C1(C)C)C(=O)O

InChI 1/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4-,5+/m0/s1

AuxInfo 1/1/N:5,6,3,2,7,1,4,8,11,12,13,14,9,10/E:(1,2)(10,11,12)(13,14)/F:5,6,3,2,7,1,4,8,11,12,13,14,10,9/E:(1,2)(10,11,12)/rA:24cCCCCCCCCOOBrBrBrBrHHHHHHHHHH/rB:s1;s2;s2s3;s4;s4;s3;s7;d1;s1;s7;s8;s8;s8;s2;s3;s5;s5;s5;s6;s6;s6;s7;s10;/rC:-.1733,-.9849,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.2663,1.5107,0;2.6449,.5973,0;3.5848,.9387,0;-1.1129,-1.3272,0;.593,-1.6274,0;2.9862,-.3426,0;3.9262,-.0013,0;3.2435,1.8786,0;4.5248,1.28,0;-.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;2.4742,1.0673,0;.5063,-2.1198,0;

Duplicates ChEBI39401_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.sdf

Formula	C₈H₁₀Br₄O₂
MW	457.78
InChIKey	VSBCUTLTLUSECJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.9452
PSA	37.3
MR	71.4858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.85902
PM7_Total_Energy_ev	-2597.82207
PM7_Electronic_Energy_ev	-15188.75359
PM7_Dipole_Debye	3.5529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.44
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	258.34
PM7_COSMO_Volue_cubic_ang	314.72
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	10.44
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.8285
PM7_Electronigativity_ev	5.8285
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	3.6833364686110808
OPENEYE_Name	(1~{R},3~{R})-2,2-dimethyl-3-[(1~{R})-1,2,2,2-tetrabromoethyl]cyclopropanecarboxylic acid
SMILES	C(=O)(C1C(C1(C)C)C(C(Br)(Br)Br)Br)O
Canonical_SMILES	Br[C@@H](C(Br)(Br)Br)[C@@H]1[C@H](C1(C)C)C(=O)O
InChI	1/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4-,5+/m0/s1
AuxInfo	1/1/N:5,6,3,2,7,1,4,8,11,12,13,14,9,10/E:(1,2)(10,11,12)(13,14)/F:5,6,3,2,7,1,4,8,11,12,13,14,10,9/E:(1,2)(10,11,12)/rA:24cCCCCCCCCOOBrBrBrBrHHHHHHHHHH/rB:s1;s2;s2s3;s4;s4;s3;s7;d1;s1;s7;s8;s8;s8;s2;s3;s5;s5;s5;s6;s6;s6;s7;s10;/rC:-.1733,-.9849,0;;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.2663,1.5107,0;2.6449,.5973,0;3.5848,.9387,0;-1.1129,-1.3272,0;.593,-1.6274,0;2.9862,-.3426,0;3.9262,-.0013,0;3.2435,1.8786,0;4.5248,1.28,0;-.47,.1707,0;1.0866,-.4924,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;2.4742,1.0673,0;.5063,-2.1198,0;
Duplicates	ChEBI39401_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39401_s0.sdf