CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194595 (107767)

Formula C₈H₁₁NO

MW 137.18

InChIKey MWGATWIBSKHFMR-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 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 0.69

logP 1.1638

PSA 32.26

MR 41.7165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.95874

PM7_Total_Energy_ev -1612.242

PM7_Electronic_Energy_ev -7985.46079

PM7_Dipole_Debye 3.38366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 183.07

PM7_COSMO_Volue_cubic_ang 178.13

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -3.786

PM7_Electronigativity_ev 3.786

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 1.676859616284511

OPENEYE_Name 2-anilinoethanol

SMILES c1ccc(cc1)NCCO

Canonical_SMILES OCCNc1ccccc1

InChI 1/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

InChI_3D 1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;.433,3.2604,0;-3.0311,4.2604,0;

Duplicates ChEBI194595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	MWGATWIBSKHFMR-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	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	0.69
logP	1.1638
PSA	32.26
MR	41.7165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.95874
PM7_Total_Energy_ev	-1612.242
PM7_Electronic_Energy_ev	-7985.46079
PM7_Dipole_Debye	3.38366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	183.07
PM7_COSMO_Volue_cubic_ang	178.13
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-3.786
PM7_Electronigativity_ev	3.786
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	1.676859616284511
OPENEYE_Name	2-anilinoethanol
SMILES	c1ccc(cc1)NCCO
Canonical_SMILES	OCCNc1ccccc1
InChI	1/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChI_3D	1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,6,9,10/E:(2,3)(4,5)/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;.433,3.2604,0;-3.0311,4.2604,0;
Duplicates	ChEBI194595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194595.sdf