CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15915 (12654)

Formula C₁₀H₁₅BrO

MW 231.13

InChIKey NJQADTYRAYFBJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 2.94

logP 2.7751

PSA 17.07

MR 53.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.8984

PM7_Total_Energy_ev -1948.81399

PM7_Electronic_Energy_ev -12273.00328

PM7_Dipole_Debye 4.30962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 204.51

PM7_COSMO_Volue_cubic_ang 237.14

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 2.3415356272838004

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

SMILES C1(=O)C(C2CCC1(C2(C)C)C)Br

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

InChI 1/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3

InChI_3D 1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1

AuxInfo 1/0/N:9,10,8,2,3,5,4,1,7,6,12,11/E:(1,2)/rA:27cCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s5s6;s6;s7;s7;d1;s4;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;1.7572,1.018,0;.8786,1.5322,0;.8934,-.5038,0;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;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;2.2494,.9302,0;.8786,2.0322,0;.4007,-1.5074,0;1.4007,-1.5001,0;.9043,-2.0038,0;2.3918,1.9624,0;3.0017,1.1699,0;3.093,1.8711,0;2.3942,-.963,0;3.0028,-.1695,0;3.0952,-.8705,0;

Duplicates DB15915

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.sdf

Formula	C₁₀H₁₅BrO
MW	231.13
InChIKey	NJQADTYRAYFBJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	2.94
logP	2.7751
PSA	17.07
MR	53.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.8984
PM7_Total_Energy_ev	-1948.81399
PM7_Electronic_Energy_ev	-12273.00328
PM7_Dipole_Debye	4.30962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	204.51
PM7_COSMO_Volue_cubic_ang	237.14
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	2.3415356272838004
OPENEYE_Name	(1~{R},3~{S},4~{S})-3-bromo-1,7,7-trimethyl-norbornan-2-one
SMILES	C1(=O)C(C2CCC1(C2(C)C)C)Br
Canonical_SMILES	Br[C@@H]1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
InChI	1/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3
InChI_3D	1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1
AuxInfo	1/0/N:9,10,8,2,3,5,4,1,7,6,12,11/E:(1,2)/rA:27cCCCCCCCCCCOBrHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s5s6;s6;s7;s7;d1;s4;s2;s2;s3;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;0,1.018,0;;1.7572,1.018,0;.8786,1.5322,0;.8934,-.5038,0;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;-.4922,.9302,0;-.1729,1.4872,0;-.1678,-.471,0;-.4927,.0852,0;2.2494,.9302,0;.8786,2.0322,0;.4007,-1.5074,0;1.4007,-1.5001,0;.9043,-2.0038,0;2.3918,1.9624,0;3.0017,1.1699,0;3.093,1.8711,0;2.3942,-.963,0;3.0028,-.1695,0;3.0952,-.8705,0;
Duplicates	DB15915
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15915.sdf