CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190864_s0_p7 (104747)

Formula C₁₁H₁₄NO

MW 176.24

InChIKey VKUMKUZDZWHMQU-UMFGQUPONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 2.1

logP 1.6057

PSA 40.78

MR 54.7591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.90535

PM7_Total_Energy_ev -2014.22467

PM7_Electronic_Energy_ev -11846.51262

PM7_Dipole_Debye 17.3788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.677

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 217.4

PM7_COSMO_Volue_cubic_ang 230.88

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 11.677

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 7.499992938209331

OPENEYE_Name [(1~{S})-2-(benzofuran-5-yl)-1-methyl-ethyl]ammonium

SMILES c1cc2c(cco2)cc1CC(C)[NH3+]

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)cco2)[NH3+]

InChI 1/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/p+1/fC11H14NO/h12H/q+1

InChI_3D 1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:9,1,2,3,5,10,4,11,7,6,8,12,13/F:m/rA:27cCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s9s10;s11;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.2294,-1.8678,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.662,-2.1184,0;-.7967,-1.6172,0;-.9787,-2.3005,0;

Duplicates ChEBI190864_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.sdf

Formula	C₁₁H₁₄NO
MW	176.24
InChIKey	VKUMKUZDZWHMQU-UMFGQUPONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	2.1
logP	1.6057
PSA	40.78
MR	54.7591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.90535
PM7_Total_Energy_ev	-2014.22467
PM7_Electronic_Energy_ev	-11846.51262
PM7_Dipole_Debye	17.3788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.677
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	217.4
PM7_COSMO_Volue_cubic_ang	230.88
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	11.677
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	7.499992938209331
OPENEYE_Name	[(1~{S})-2-(benzofuran-5-yl)-1-methyl-ethyl]ammonium
SMILES	c1cc2c(cco2)cc1CC(C)[NH3+]
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)cco2)[NH3+]
InChI	1/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/p+1/fC11H14NO/h12H/q+1
InChI_3D	1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:9,1,2,3,5,10,4,11,7,6,8,12,13/F:m/rA:27cCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s9s10;s11;s5s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-2.5959,-1.5038,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-1.2294,-1.8678,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.662,-2.1184,0;-.7967,-1.6172,0;-.9787,-2.3005,0;
Duplicates	ChEBI190864_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190864_s0_p7.sdf