CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46958_p0 (13740)

Formula C₈H₁₁NO₂

MW 153.18

InChIKey WRPWWVNUCXQDQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.5598

PSA 55.48

MR 42.6304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.63253

PM7_Total_Energy_ev -1907.27636

PM7_Electronic_Energy_ev -9769.77182

PM7_Dipole_Debye 0.79621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 190.02

PM7_COSMO_Volue_cubic_ang 189.2

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.439

PM7_Electronigativity_ev 4.439

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.298730867942137

OPENEYE_Name 4-(aminomethyl)-2-methoxy-phenol

SMILES c1cc(c(cc1CN)OC)O

Canonical_SMILES COc1cc(CN)ccc1O

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

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

AuxInfo 1/0/N:7,1,2,3,8,4,5,6,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;/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;2.5981,-.505,0;-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;1.4822,-.4364,0;1.9834,.4289,0;2.5974,-1.005,0;3.0315,-.2556,0;-2.1673,1.7489,0;

Duplicates ChEBI46958_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.sdf

Formula	C₈H₁₁NO₂
MW	153.18
InChIKey	WRPWWVNUCXQDQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.5598
PSA	55.48
MR	42.6304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.63253
PM7_Total_Energy_ev	-1907.27636
PM7_Electronic_Energy_ev	-9769.77182
PM7_Dipole_Debye	0.79621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	190.02
PM7_COSMO_Volue_cubic_ang	189.2
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.439
PM7_Electronigativity_ev	4.439
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.298730867942137
OPENEYE_Name	4-(aminomethyl)-2-methoxy-phenol
SMILES	c1cc(c(cc1CN)OC)O
Canonical_SMILES	COc1cc(CN)ccc1O
InChI	1/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
InChI_3D	1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
AuxInfo	1/0/N:7,1,2,3,8,4,5,6,9,10,11/rA:22nCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s8;s5;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;/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;2.5981,-.505,0;-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;1.4822,-.4364,0;1.9834,.4289,0;2.5974,-1.005,0;3.0315,-.2556,0;-2.1673,1.7489,0;
Duplicates	ChEBI46958_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46958_p0.sdf