CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI581_s0_p0 (143)

Formula C₈H₁₁NO

MW 137.18

InChIKey CDQPLIAKRDYOCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 0.89

logP 2.1122

PSA 46.25

MR 40.9454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.85503

PM7_Total_Energy_ev -1612.57766

PM7_Electronic_Energy_ev -8142.46836

PM7_Dipole_Debye 2.11301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 178.07

PM7_COSMO_Volue_cubic_ang 178.96

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.4037963455149503

OPENEYE_Name 4-[(1~{R})-1-aminoethyl]phenol

SMILES c1cc(ccc1C(C)N)O

Canonical_SMILES C[C@H](c1ccc(cc1)O)N

InChI 1/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3

InChI_3D 1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/t6-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-.433,-3,0;-.433,3.2604,0;

Duplicates ChEBI581_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	CDQPLIAKRDYOCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	0.89
logP	2.1122
PSA	46.25
MR	40.9454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.85503
PM7_Total_Energy_ev	-1612.57766
PM7_Electronic_Energy_ev	-8142.46836
PM7_Dipole_Debye	2.11301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	178.07
PM7_COSMO_Volue_cubic_ang	178.96
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.4037963455149503
OPENEYE_Name	4-[(1~{R})-1-aminoethyl]phenol
SMILES	c1cc(ccc1C(C)N)O
Canonical_SMILES	C[C@H](c1ccc(cc1)O)N
InChI	1/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3
InChI_3D	1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10/E:(2,3)(4,5)/rA:21cCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;0,-2.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-.5,-1.75,0;.433,-3,0;-.433,-3,0;-.433,3.2604,0;
Duplicates	ChEBI581_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI581_s0_p0.sdf