CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194794_p7 (107979)

Formula C₁₁H₁₂NO

MW 174.22

InChIKey NCGHHPAVCSSDMJ-FNIHVYMBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 2

logP 1.6885

PSA 40.78

MR 53.0751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.53305

PM7_Total_Energy_ev -1986.72651

PM7_Electronic_Energy_ev -11246.32244

PM7_Dipole_Debye 15.50745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.621

PM7_LUMO_Energy_ev -4.238

PM7_COSMO_Area_square_ang 215.3

PM7_COSMO_Volue_cubic_ang 218.75

PM7_Electron_Affinity_ev 4.238

PM7_Ionization_Energy_ev 11.621

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 8.51645269538128

OPENEYE_Name [3-(2-furyl)phenyl]methylammonium

SMILES c1cc(cc(c1)C[NH3+])c2ccco2

Canonical_SMILES [NH3+]Cc1cccc(c1)c1ccco1

InChI 1/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2/p+1/fC11H12NO/h12H/q+1

InChI_3D 1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2/p+1

AuxInfo 1/1/N:1,2,4,3,5,7,6,11,9,8,10,12,13/F:m/rA:25nCCCCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s12;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;5.4559,-.4463,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.3782,-.1488,0;5.0473,.5944,0;5.1214,-.8179,0;5.7905,-.0747,0;5.8275,-.7808,0;

Duplicates ChEBI194794_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.sdf

Formula	C₁₁H₁₂NO
MW	174.22
InChIKey	NCGHHPAVCSSDMJ-FNIHVYMBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	2
logP	1.6885
PSA	40.78
MR	53.0751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.53305
PM7_Total_Energy_ev	-1986.72651
PM7_Electronic_Energy_ev	-11246.32244
PM7_Dipole_Debye	15.50745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.621
PM7_LUMO_Energy_ev	-4.238
PM7_COSMO_Area_square_ang	215.3
PM7_COSMO_Volue_cubic_ang	218.75
PM7_Electron_Affinity_ev	4.238
PM7_Ionization_Energy_ev	11.621
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	8.51645269538128
OPENEYE_Name	[3-(2-furyl)phenyl]methylammonium
SMILES	c1cc(cc(c1)C[NH3+])c2ccco2
Canonical_SMILES	[NH3+]Cc1cccc(c1)c1ccco1
InChI	1/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2/p+1/fC11H12NO/h12H/q+1
InChI_3D	1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2/p+1
AuxInfo	1/1/N:1,2,4,3,5,7,6,11,9,8,10,12,13/F:m/rA:25nCCCCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s12;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;5.4559,-.4463,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;4.3782,-.1488,0;5.0473,.5944,0;5.1214,-.8179,0;5.7905,-.0747,0;5.8275,-.7808,0;
Duplicates	ChEBI194794_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p7.sdf