CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14855_p0 (12069)

Formula C₇H₉NO

MW 123.15

InChIKey KPRZOPQOBJRYSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.5512

PSA 46.25

MR 36.1384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.50512

PM7_Total_Energy_ev -1462.59532

PM7_Electronic_Energy_ev -6923.49794

PM7_Dipole_Debye 3.46413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 159.84

PM7_COSMO_Volue_cubic_ang 156.09

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.4828128029969148

OPENEYE_Name 2-(aminomethyl)phenol

SMILES c1ccc(c(c1)CN)O

Canonical_SMILES NCc1ccccc1O

InChI 1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2

InChI_3D 1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0348,2.2463,0;2.604,2.9976,0;-.433,3.2604,0;

Duplicates DB14855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.sdf

Formula	C₇H₉NO
MW	123.15
InChIKey	KPRZOPQOBJRYSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.5512
PSA	46.25
MR	36.1384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.50512
PM7_Total_Energy_ev	-1462.59532
PM7_Electronic_Energy_ev	-6923.49794
PM7_Dipole_Debye	3.46413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	159.84
PM7_COSMO_Volue_cubic_ang	156.09
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.4828128029969148
OPENEYE_Name	2-(aminomethyl)phenol
SMILES	c1ccc(c(c1)CN)O
Canonical_SMILES	NCc1ccccc1O
InChI	1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
InChI_3D	1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9/rA:18nCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0348,2.2463,0;2.604,2.9976,0;-.433,3.2604,0;
Duplicates	DB14855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14855_p0.sdf