CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182866 (97801)

Formula C₈H₉NO

MW 135.17

InChIKey CKQHAYFOPRIUOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.0526

PSA 43.09

MR 41.0409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.32112

PM7_Total_Energy_ev -1585.60484

PM7_Electronic_Energy_ev -7671.38905

PM7_Dipole_Debye 2.95768

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 174.36

PM7_COSMO_Volue_cubic_ang 171.26

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 2.5266072309970387

OPENEYE_Name 1-(3-aminophenyl)ethanone

SMILES c1cc(cc(c1)N)C(=O)C

Canonical_SMILES Nc1cccc(c1)C(=O)C

InChI 1/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3

InChI_3D 1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,7,5,6,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI182866

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	CKQHAYFOPRIUOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.0526
PSA	43.09
MR	41.0409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.32112
PM7_Total_Energy_ev	-1585.60484
PM7_Electronic_Energy_ev	-7671.38905
PM7_Dipole_Debye	2.95768
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	174.36
PM7_COSMO_Volue_cubic_ang	171.26
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	2.5266072309970387
OPENEYE_Name	1-(3-aminophenyl)ethanone
SMILES	c1cc(cc(c1)N)C(=O)C
Canonical_SMILES	Nc1cccc(c1)C(=O)C
InChI	1/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
InChI_3D	1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,7,5,6,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;s6;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI182866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182866.sdf