CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3172 (1070)

Formula C₁₁H₁₇BrN

MW 243.17

InChIKey AAQOQKQBGPPFNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.0454

PSA 0

MR 60.7104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.384

PM7_Total_Energy_ev -1982.50224

PM7_Electronic_Energy_ev -12858.57144

PM7_Dipole_Debye 9.71447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.765

PM7_LUMO_Energy_ev -4.226

PM7_COSMO_Area_square_ang 233.78

PM7_COSMO_Volue_cubic_ang 267.46

PM7_Electron_Affinity_ev 4.226

PM7_Ionization_Energy_ev 12.765

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -8.4955

PM7_Electronigativity_ev 8.4955

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 8.452221600890034

OPENEYE_Name (2-bromophenyl)methyl-ethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C[N+](C)(C)CC)Br

Canonical_SMILES CC[N+](Cc1ccccc1Br)(C)C

InChI 1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1

InChI_3D 1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,1,2,3,4,10,5,6,13,12/E:(2,3)/CRV:13+1/rA:30nCCCCCCCCCCCN+BrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7;s8s9s10s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5974,.7626,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;3.0999,1.6301,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.6662,1.3814,0;3.5337,1.8788,0;

Duplicates ChEBI3172;ChEBI3173_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.sdf

Formula	C₁₁H₁₇BrN
MW	243.17
InChIKey	AAQOQKQBGPPFNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.0454
PSA	0
MR	60.7104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.384
PM7_Total_Energy_ev	-1982.50224
PM7_Electronic_Energy_ev	-12858.57144
PM7_Dipole_Debye	9.71447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.765
PM7_LUMO_Energy_ev	-4.226
PM7_COSMO_Area_square_ang	233.78
PM7_COSMO_Volue_cubic_ang	267.46
PM7_Electron_Affinity_ev	4.226
PM7_Ionization_Energy_ev	12.765
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-8.4955
PM7_Electronigativity_ev	8.4955
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	8.452221600890034
OPENEYE_Name	(2-bromophenyl)methyl-ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C[N+](C)(C)CC)Br
Canonical_SMILES	CC[N+](Cc1ccccc1Br)(C)C
InChI	1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
InChI_3D	1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,1,2,3,4,10,5,6,13,12/E:(2,3)/CRV:13+1/rA:30nCCCCCCCCCCCN+BrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7;s8s9s10s11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5974,.7626,0;2.1051,3.3651,0;3.47,2.995,0;1.735,2.0001,0;3.0999,1.6301,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.6662,1.3814,0;3.5337,1.8788,0;
Duplicates	ChEBI3172;ChEBI3173_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3172.sdf