CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17458_p0 (6396)

Formula C₉H₁₃NO

MW 151.21

InChIKey AXVZFRBSCNEKPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.545

PSA 32.26

MR 45.8467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.72238

PM7_Total_Energy_ev -1762.27787

PM7_Electronic_Energy_ev -9243.41713

PM7_Dipole_Debye 2.85121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 202.65

PM7_COSMO_Volue_cubic_ang 201.4

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.2612589197224975

OPENEYE_Name 4-[2-(methylamino)ethyl]phenol

SMILES c1cc(ccc1CCNC)O

Canonical_SMILES CNCCc1ccc(cc1)O

InChI 1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

InChI_3D 1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI17458_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.sdf

Formula	C₉H₁₃NO
MW	151.21
InChIKey	AXVZFRBSCNEKPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.545
PSA	32.26
MR	45.8467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.72238
PM7_Total_Energy_ev	-1762.27787
PM7_Electronic_Energy_ev	-9243.41713
PM7_Dipole_Debye	2.85121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	202.65
PM7_COSMO_Volue_cubic_ang	201.4
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.2612589197224975
OPENEYE_Name	4-[2-(methylamino)ethyl]phenol
SMILES	c1cc(ccc1CCNC)O
Canonical_SMILES	CNCCc1ccc(cc1)O
InChI	1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
InChI_3D	1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,10,11/E:(2,3)(4,5)/rA:24nCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s7s9;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;0,-1,0;0,-2,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.433,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI17458_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17458_p0.sdf