CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46958_p7 (13741)

Formula C₈H₁₂NO₂

MW 154.19

InChIKey WRPWWVNUCXQDQV-JJYWNFEWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.1427

PSA 57.1

MR 43.8881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.60666

PM7_Total_Energy_ev -1914.26012

PM7_Electronic_Energy_ev -10017.59491

PM7_Dipole_Debye 12.67039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.064

PM7_LUMO_Energy_ev -4.159

PM7_COSMO_Area_square_ang 190.88

PM7_COSMO_Volue_cubic_ang 191.04

PM7_Electron_Affinity_ev 4.159

PM7_Ionization_Energy_ev 12.064

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -8.1115

PM7_Electronigativity_ev 8.1115

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 8.323394339025933

OPENEYE_Name (4-hydroxy-3-methoxy-phenyl)methylammonium

SMILES c1cc(c(cc1C[NH3+])OC)O

Canonical_SMILES COc1cc(C[NH3+])ccc1O

InChI 1/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1/fC8H12NO2/h9H/q+1

InChI_3D 1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1

AuxInfo 1/1/N:7,1,2,3,8,4,5,6,9,10,11/F:m/rA:23nCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;1.2315,-.8691,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;-2.1673,1.7489,0;.9809,-1.3017,0;

Duplicates ChEBI46958_p7;ChEBI149596

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.sdf

Formula	C₈H₁₂NO₂
MW	154.19
InChIKey	WRPWWVNUCXQDQV-JJYWNFEWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.1427
PSA	57.1
MR	43.8881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.60666
PM7_Total_Energy_ev	-1914.26012
PM7_Electronic_Energy_ev	-10017.59491
PM7_Dipole_Debye	12.67039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.064
PM7_LUMO_Energy_ev	-4.159
PM7_COSMO_Area_square_ang	190.88
PM7_COSMO_Volue_cubic_ang	191.04
PM7_Electron_Affinity_ev	4.159
PM7_Ionization_Energy_ev	12.064
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-8.1115
PM7_Electronigativity_ev	8.1115
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	8.323394339025933
OPENEYE_Name	(4-hydroxy-3-methoxy-phenyl)methylammonium
SMILES	c1cc(c(cc1C[NH3+])OC)O
Canonical_SMILES	COc1cc(C[NH3+])ccc1O
InChI	1/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1/fC8H12NO2/h9H/q+1
InChI_3D	1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1
AuxInfo	1/1/N:7,1,2,3,8,4,5,6,9,10,11/F:m/rA:23nCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;1.7328,-.0038,0;1.2315,-.8691,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;-2.1673,1.7489,0;.9809,-1.3017,0;
Duplicates	ChEBI46958_p7;ChEBI149596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p7.sdf