CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194738_m2_p7 (107918)

Formula C₉H₁₂NO

MW 150.2

InChIKey WQXWNTPLZFVZNX-YFENOKCONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

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 0.79

logP 0.3634

PSA 36.87

MR 44.7171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.35568

PM7_Total_Energy_ev -1741.9142

PM7_Electronic_Energy_ev -9468.59539

PM7_Dipole_Debye 13.48563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.364

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 188.17

PM7_COSMO_Volue_cubic_ang 188.27

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 12.364

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -8.2215

PM7_Electronigativity_ev 8.2215

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 8.158486692818347

OPENEYE_Name 2,3-dihydrobenzofuran-5-ylmethylammonium

SMILES c1cc2c(cc1C[NH3+])CCO2

Canonical_SMILES [NH3+]Cc1ccc2c(c1)CCO2

InChI 1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2/p+1/fC9H12NO/h10H/q+1

InChI_3D 1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2/p+1

AuxInfo 1/1/N:1,2,7,8,3,9,5,4,6,10,11/F:m/rA:23nCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s5;s9;s6s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;

Duplicates ChEBI194738_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.sdf

Formula	C₉H₁₂NO
MW	150.2
InChIKey	WQXWNTPLZFVZNX-YFENOKCONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
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	0.79
logP	0.3634
PSA	36.87
MR	44.7171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.35568
PM7_Total_Energy_ev	-1741.9142
PM7_Electronic_Energy_ev	-9468.59539
PM7_Dipole_Debye	13.48563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.364
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	188.17
PM7_COSMO_Volue_cubic_ang	188.27
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	12.364
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-8.2215
PM7_Electronigativity_ev	8.2215
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	8.158486692818347
OPENEYE_Name	2,3-dihydrobenzofuran-5-ylmethylammonium
SMILES	c1cc2c(cc1C[NH3+])CCO2
Canonical_SMILES	[NH3+]Cc1ccc2c(c1)CCO2
InChI	1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2/p+1/fC9H12NO/h10H/q+1
InChI_3D	1S/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2/p+1
AuxInfo	1/1/N:1,2,7,8,3,9,5,4,6,10,11/F:m/rA:23nCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s5;s9;s6s8;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;
Duplicates	ChEBI194738_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194738_m2_p7.sdf