CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184724_p7_t0 (99424)

Formula C₈H₁₀NO

MW 136.17

InChIKey UBLXQNDOZQESPG-UIUJISEONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.6048

PSA 47.87

MR 42.5211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.39653

PM7_Total_Energy_ev -1591.57162

PM7_Electronic_Energy_ev -7713.99078

PM7_Dipole_Debye 15.47075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.414

PM7_LUMO_Energy_ev -4.59

PM7_COSMO_Area_square_ang 179.33

PM7_COSMO_Volue_cubic_ang 171.62

PM7_Electron_Affinity_ev 4.59

PM7_Ionization_Energy_ev 12.414

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -8.502

PM7_Electronigativity_ev 8.502

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 9.238753067484662

OPENEYE_Name [(~{E})-2-(4-hydroxyphenyl)vinyl]ammonium

SMILES c1cc(ccc1C=C[NH3+])O

Canonical_SMILES [NH3+]/C=C/c1ccc(cc1)O

InChI 1/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/p+1/fC8H10NO/h9H/q+1

InChI_3D 1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/p+1/b6-5+

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCCN+OHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.433,3.2604,0;-.866,-3,0;

Duplicates ChEBI184724_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.sdf

Formula	C₈H₁₀NO
MW	136.17
InChIKey	UBLXQNDOZQESPG-UIUJISEONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.6048
PSA	47.87
MR	42.5211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.39653
PM7_Total_Energy_ev	-1591.57162
PM7_Electronic_Energy_ev	-7713.99078
PM7_Dipole_Debye	15.47075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.414
PM7_LUMO_Energy_ev	-4.59
PM7_COSMO_Area_square_ang	179.33
PM7_COSMO_Volue_cubic_ang	171.62
PM7_Electron_Affinity_ev	4.59
PM7_Ionization_Energy_ev	12.414
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-8.502
PM7_Electronigativity_ev	8.502
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	9.238753067484662
OPENEYE_Name	[(~{E})-2-(4-hydroxyphenyl)vinyl]ammonium
SMILES	c1cc(ccc1C=C[NH3+])O
Canonical_SMILES	[NH3+]/C=C/c1ccc(cc1)O
InChI	1/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/p+1/fC8H10NO/h9H/q+1
InChI_3D	1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/p+1/b6-5+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCCN+OHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.366,-2.5,0;-.366,-2.5,0;-.433,3.2604,0;-.866,-3,0;
Duplicates	ChEBI184724_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184724_p7_t0.sdf