CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101043 (1105)

Formula C₈H₉NO₂

MW 151.16

InChIKey DDSSLJHUWRMSSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1478

PSA 40.54

MR 40.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.70765

PM7_Total_Energy_ev -1879.25008

PM7_Electronic_Energy_ev -9352.82707

PM7_Dipole_Debye 3.25939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 184.45

PM7_COSMO_Volue_cubic_ang 183.83

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.6320791942305606

OPENEYE_Name ~{N}-hydroxy-~{N}-methyl-benzamide

SMILES c1ccc(cc1)C(=O)N(C)O

Canonical_SMILES CN(C(=O)c1ccccc1)O

InChI 1/C8H9NO2/c1-9(11)8(10)7-5-3-2-4-6-7/h2-6,11H,1H3

InChI_3D 1S/C8H9NO2/c1-9(11)8(10)7-5-3-2-4-6-7/h2-6,11H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,9,10,11/E:(3,4)(5,6)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-1.299,4.7604,0;

Duplicates CHEMBL101043

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	DDSSLJHUWRMSSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1478
PSA	40.54
MR	40.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.70765
PM7_Total_Energy_ev	-1879.25008
PM7_Electronic_Energy_ev	-9352.82707
PM7_Dipole_Debye	3.25939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	184.45
PM7_COSMO_Volue_cubic_ang	183.83
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.6320791942305606
OPENEYE_Name	~{N}-hydroxy-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(C)O
Canonical_SMILES	CN(C(=O)c1ccccc1)O
InChI	1/C8H9NO2/c1-9(11)8(10)7-5-3-2-4-6-7/h2-6,11H,1H3
InChI_3D	1S/C8H9NO2/c1-9(11)8(10)7-5-3-2-4-6-7/h2-6,11H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,9,10,11/E:(3,4)(5,6)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s9;s1;s2;s3;s4;s5;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;-1.299,4.7604,0;
Duplicates	CHEMBL101043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101043.sdf