CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183290 (98113)

Formula C₇H₁₃Br

MW 177.08

InChIKey LOXORFRCPXUORP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.1041

PSA 0

MR 41.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.61889

PM7_Total_Energy_ev -1258.42065

PM7_Electronic_Energy_ev -6636.48365

PM7_Dipole_Debye 2.65667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 170.25

PM7_COSMO_Volue_cubic_ang 179.5

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 10.656

PM7_Global_Hardness_ev 5.328

PM7_Global_Softness_ev 0.18768768768768768

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.332

PM7_Electrophilicity_ev 2.0204204204204204

OPENEYE_Name bromocycloheptane

SMILES C1CCCC(CC1)Br

Canonical_SMILES BrC1CCCCCC1

InChI 1/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2

InChI_3D 1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)/rA:21nCCCCCCCBrHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;2.2867,-2.2235,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;

Duplicates ChEBI183290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.sdf

Formula	C₇H₁₃Br
MW	177.08
InChIKey	LOXORFRCPXUORP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.1041
PSA	0
MR	41.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.61889
PM7_Total_Energy_ev	-1258.42065
PM7_Electronic_Energy_ev	-6636.48365
PM7_Dipole_Debye	2.65667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	170.25
PM7_COSMO_Volue_cubic_ang	179.5
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	10.656
PM7_Global_Hardness_ev	5.328
PM7_Global_Softness_ev	0.18768768768768768
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.332
PM7_Electrophilicity_ev	2.0204204204204204
OPENEYE_Name	bromocycloheptane
SMILES	C1CCCC(CC1)Br
Canonical_SMILES	BrC1CCCCCC1
InChI	1/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2
InChI_3D	1S/C7H13Br/c8-7-5-3-1-2-4-6-7/h7H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)/rA:21nCCCCCCCBrHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;2.2867,-2.2235,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;
Duplicates	ChEBI183290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183290.sdf