CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16825_s0_t1 (5933)

Formula C₁₀H₁₄NO

MW 164.23

InChIKey LPLLVINFLBSFRP-VTZJPSQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 0.451

PSA 33.68

MR 50.3099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.79491

PM7_Total_Energy_ev -1891.87068

PM7_Electronic_Energy_ev -10802.47442

PM7_Dipole_Debye 9.87561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.078

PM7_LUMO_Energy_ev -4.31

PM7_COSMO_Area_square_ang 211.04

PM7_COSMO_Volue_cubic_ang 219.07

PM7_Electron_Affinity_ev 4.31

PM7_Ionization_Energy_ev 13.078

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -8.694

PM7_Electronigativity_ev 8.694

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 8.620624543795621

OPENEYE_Name methyl-[(1~{R})-1-methyl-2-oxo-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(=O)C(C)[NH2+]C

Canonical_SMILES C[C@H](C(=O)c1ccccc1)[NH2+]C

InChI 1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/fC10H14NO/h11H/q+1

InChI_3D 1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:26cCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s7;s7s9;d10;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;0,3.0104,0;-.366,4.3764,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-.299,5.4925,0;.567,4.9925,0;.384,5.6755,0;.067,4.1264,0;-.799,4.6264,0;

Duplicates ChEBI16825_s0_t1;ChEBI145731;ChEBI145808_p7;ChEBI149676;ChEBI149677_s0_p7;ChEBI149678_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.sdf

Formula	C₁₀H₁₄NO
MW	164.23
InChIKey	LPLLVINFLBSFRP-VTZJPSQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	0.451
PSA	33.68
MR	50.3099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.79491
PM7_Total_Energy_ev	-1891.87068
PM7_Electronic_Energy_ev	-10802.47442
PM7_Dipole_Debye	9.87561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.078
PM7_LUMO_Energy_ev	-4.31
PM7_COSMO_Area_square_ang	211.04
PM7_COSMO_Volue_cubic_ang	219.07
PM7_Electron_Affinity_ev	4.31
PM7_Ionization_Energy_ev	13.078
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-8.694
PM7_Electronigativity_ev	8.694
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	8.620624543795621
OPENEYE_Name	methyl-[(1~{R})-1-methyl-2-oxo-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(=O)C(C)[NH2+]C
Canonical_SMILES	C[C@H](C(=O)c1ccccc1)[NH2+]C
InChI	1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/fC10H14NO/h11H/q+1
InChI_3D	1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:26cCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6s7;s7s9;d10;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;0,3.0104,0;-.366,4.3764,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-.299,5.4925,0;.567,4.9925,0;.384,5.6755,0;.067,4.1264,0;-.799,4.6264,0;
Duplicates	ChEBI16825_s0_t1;ChEBI145731;ChEBI145808_p7;ChEBI149676;ChEBI149677_s0_p7;ChEBI149678_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16825_s0_t1.sdf