CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI119_p7 (24)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey YRCWQPVGYLYSOX-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP -0.3812

PSA 57.07

MR 48.2662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.83593

PM7_Total_Energy_ev -2064.67356

PM7_Electronic_Energy_ev -11313.31957

PM7_Dipole_Debye 12.35703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.327

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 211.83

PM7_COSMO_Volue_cubic_ang 215.41

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 12.327

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -8.1395

PM7_Electronigativity_ev 8.1395

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 7.910622119402985

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-ammonium

SMILES c1cc(ccc1C(C[NH2+]C)O)O

Canonical_SMILES O[C@H](c1ccc(cc1)O)C[NH2+]C

InChI 1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-1.75,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.25,0;3,-2.25,0;3.5,-1.75,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2,-1.25,0;

Duplicates ChEBI119_p7;ChEBI29081_s0_p7;ChEBI33016_p7;ChEBI58606_s0;ChEBI63694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	YRCWQPVGYLYSOX-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	-0.3812
PSA	57.07
MR	48.2662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.83593
PM7_Total_Energy_ev	-2064.67356
PM7_Electronic_Energy_ev	-11313.31957
PM7_Dipole_Debye	12.35703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.327
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	211.83
PM7_COSMO_Volue_cubic_ang	215.41
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	12.327
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-8.1395
PM7_Electronigativity_ev	8.1395
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	7.910622119402985
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methyl-ammonium
SMILES	c1cc(ccc1C(C[NH2+]C)O)O
Canonical_SMILES	O[C@H](c1ccc(cc1)O)C[NH2+]C
InChI	1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,9,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,-1.75,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,-1.25,0;3,-2.25,0;3.5,-1.75,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2,-1.25,0;
Duplicates	ChEBI119_p7;ChEBI29081_s0_p7;ChEBI33016_p7;ChEBI58606_s0;ChEBI63694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p7.sdf