CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15659 (12573)

Formula C₁₀H₁₄Br₂O

MW 310.03

InChIKey OFAQZCPBQBALHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.4977

PSA 17.07

MR 61.414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.36758

PM7_Total_Energy_ev -2157.45017

PM7_Electronic_Energy_ev -13889.32789

PM7_Dipole_Debye 4.65101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 219.08

PM7_COSMO_Volue_cubic_ang 263.89

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 9.441

PM7_Global_Hardness_ev 4.7205

PM7_Global_Softness_ev 0.21184196589344348

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -1.180125

PM7_Electrophilicity_ev 2.8185703050524307

OPENEYE_Name (1~{R},4~{S})-3,3-dibromo-1,7,7-trimethyl-norbornan-2-one

SMILES C1(=O)C2(CCC(C1(Br)Br)C2(C)C)C

Canonical_SMILES O=C1C(Br)(Br)[C@@H]2C([C@@]1(C)CC2)(C)C

InChI 1/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3

InChI_3D 1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1

AuxInfo 1/0/N:9,10,8,2,3,4,1,7,5,6,12,13,11/E:(1,2)(11,12)/rA:27cCCCCCCCCCCOBrBrHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s4s5;s5;s7;s7;d1;s6;s6;s2;s2;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;.8786,1.5322,0;.8934,-.5038,0;1.7572,1.018,0;1.3099,.4988,0;.9007,-1.5038,0;2.6967,1.5661,0;2.6985,-.5662,0;2.6243,-.4981,0;2.1029,1.9563,0;2.7417,.8424,0;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;.8786,2.0322,0;.4007,-1.5074,0;.9043,-2.0038,0;1.4007,-1.5001,0;3.0017,1.1699,0;2.3918,1.9624,0;3.093,1.8711,0;3.0028,-.1695,0;2.3942,-.963,0;3.0952,-.8705,0;

Duplicates DB15659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.sdf

Formula	C₁₀H₁₄Br₂O
MW	310.03
InChIKey	OFAQZCPBQBALHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.4977
PSA	17.07
MR	61.414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.36758
PM7_Total_Energy_ev	-2157.45017
PM7_Electronic_Energy_ev	-13889.32789
PM7_Dipole_Debye	4.65101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	219.08
PM7_COSMO_Volue_cubic_ang	263.89
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	9.441
PM7_Global_Hardness_ev	4.7205
PM7_Global_Softness_ev	0.21184196589344348
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-1.180125
PM7_Electrophilicity_ev	2.8185703050524307
OPENEYE_Name	(1~{R},4~{S})-3,3-dibromo-1,7,7-trimethyl-norbornan-2-one
SMILES	C1(=O)C2(CCC(C1(Br)Br)C2(C)C)C
Canonical_SMILES	O=C1C(Br)(Br)[C@@H]2C([C@@]1(C)CC2)(C)C
InChI	1/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3
InChI_3D	1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1
AuxInfo	1/0/N:9,10,8,2,3,4,1,7,5,6,12,13,11/E:(1,2)(11,12)/rA:27cCCCCCCCCCCOBrBrHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s4s5;s5;s7;s7;d1;s6;s6;s2;s2;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;.8786,1.5322,0;.8934,-.5038,0;1.7572,1.018,0;1.3099,.4988,0;.9007,-1.5038,0;2.6967,1.5661,0;2.6985,-.5662,0;2.6243,-.4981,0;2.1029,1.9563,0;2.7417,.8424,0;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;.8786,2.0322,0;.4007,-1.5074,0;.9043,-2.0038,0;1.4007,-1.5001,0;3.0017,1.1699,0;2.3918,1.9624,0;3.093,1.8711,0;3.0028,-.1695,0;2.3942,-.963,0;3.0952,-.8705,0;
Duplicates	DB15659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15659.sdf