CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194719_p7 (107897)

Formula C₁₁H₁₆NO

MW 178.25

InChIKey BQEPNISHAAOSFF-MBGKGIAXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.142

PSA 36.87

MR 54.3691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.42485

PM7_Total_Energy_ev -2042.4688

PM7_Electronic_Energy_ev -12940.88808

PM7_Dipole_Debye 9.24664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.5

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 217.03

PM7_COSMO_Volue_cubic_ang 229.99

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 12.5

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -8.1415

PM7_Electronigativity_ev 8.1415

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 7.603994751634737

OPENEYE_Name (2,2-dimethyl-3~{H}-benzofuran-7-yl)methylammonium

SMILES c1cc2c(c(c1)C[NH3+])OC(C2)(C)C

Canonical_SMILES [NH3+]Cc1cccc2c1OC(C2)(C)C

InChI 1/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3/p+1/fC11H16NO/h12H/q+1

InChI_3D 1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,1,2,3,7,11,4,5,6,8,12,13/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;s8;s5;s11;s6s8;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;.868,2.5138,0;.868,3.5138,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;.368,2.5138,0;1.368,2.5138,0;.368,3.5138,0;1.368,3.5138,0;.868,4.0138,0;

Duplicates ChEBI194719_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.sdf

Formula	C₁₁H₁₆NO
MW	178.25
InChIKey	BQEPNISHAAOSFF-MBGKGIAXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.142
PSA	36.87
MR	54.3691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.42485
PM7_Total_Energy_ev	-2042.4688
PM7_Electronic_Energy_ev	-12940.88808
PM7_Dipole_Debye	9.24664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.5
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	217.03
PM7_COSMO_Volue_cubic_ang	229.99
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	12.5
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-8.1415
PM7_Electronigativity_ev	8.1415
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	7.603994751634737
OPENEYE_Name	(2,2-dimethyl-3~{H}-benzofuran-7-yl)methylammonium
SMILES	c1cc2c(c(c1)C[NH3+])OC(C2)(C)C
Canonical_SMILES	[NH3+]Cc1cccc2c1OC(C2)(C)C
InChI	1/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3/p+1/fC11H16NO/h12H/q+1
InChI_3D	1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,1,2,3,7,11,4,5,6,8,12,13/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;s8;s5;s11;s6s8;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;.868,2.5138,0;.868,3.5138,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;.368,2.5138,0;1.368,2.5138,0;.368,3.5138,0;1.368,3.5138,0;.868,4.0138,0;
Duplicates	ChEBI194719_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194719_p7.sdf