CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105989 (6268)

Formula C₁₄H₁₃NO₂

MW 227.26

InChIKey NVQONKVLTFKPCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.1001

PSA 49.33

MR 66.5107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.9035

PM7_Total_Energy_ev -2669.92464

PM7_Electronic_Energy_ev -16523.37659

PM7_Dipole_Debye 4.50201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 261.47

PM7_COSMO_Volue_cubic_ang 279.76

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.6615282207036195

OPENEYE_Name [3-(hydroxyamino)phenyl]-(p-tolyl)methanone

SMILES c1cc(cc(c1)NO)C(=O)c2ccc(cc2)C

Canonical_SMILES ONc1cccc(c1)C(=O)c1ccc(cc1)C

InChI 1/C14H13NO2/c1-10-5-7-11(8-6-10)14(16)12-3-2-4-13(9-12)15-17/h2-9,15,17H,1H3

InChI_3D 1S/C14H13NO2/c1-10-5-7-11(8-6-10)14(16)12-3-2-4-13(9-12)15-17/h2-9,15,17H,1H3

AuxInfo 1/0/N:14,1,2,7,5,6,3,4,8,11,9,10,12,13,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s9s10;s11;s12;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;/rC:-.8675,.4975,0;;.862,-2.25,0;2.597,-2.2525,0;.8606,-3.2552,0;2.5956,-3.2577,0;-.8675,1.5027,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;1.7273,-3.7642,0;0,2.0104,0;1.7328,-.0038,0;1.7259,-4.7642,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;.4298,-1.9987,0;3.0301,-2.0025,0;.4265,-3.5033,0;3.029,-3.5071,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2259,-4.7634,0;2.2259,-4.7649,0;1.7252,-5.2641,0;.433,3.2604,0;-.866,4.0104,0;

Duplicates CHEMBL105989

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.sdf

Formula	C₁₄H₁₃NO₂
MW	227.26
InChIKey	NVQONKVLTFKPCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.1001
PSA	49.33
MR	66.5107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.9035
PM7_Total_Energy_ev	-2669.92464
PM7_Electronic_Energy_ev	-16523.37659
PM7_Dipole_Debye	4.50201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	261.47
PM7_COSMO_Volue_cubic_ang	279.76
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.6615282207036195
OPENEYE_Name	[3-(hydroxyamino)phenyl]-(p-tolyl)methanone
SMILES	c1cc(cc(c1)NO)C(=O)c2ccc(cc2)C
Canonical_SMILES	ONc1cccc(c1)C(=O)c1ccc(cc1)C
InChI	1/C14H13NO2/c1-10-5-7-11(8-6-10)14(16)12-3-2-4-13(9-12)15-17/h2-9,15,17H,1H3
InChI_3D	1S/C14H13NO2/c1-10-5-7-11(8-6-10)14(16)12-3-2-4-13(9-12)15-17/h2-9,15,17H,1H3
AuxInfo	1/0/N:14,1,2,7,5,6,3,4,8,11,9,10,12,13,15,16,17/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s9s10;s11;s12;d13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s17;/rC:-.8675,.4975,0;;.862,-2.25,0;2.597,-2.2525,0;.8606,-3.2552,0;2.5956,-3.2577,0;-.8675,1.5027,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;1.7273,-3.7642,0;0,2.0104,0;1.7328,-.0038,0;1.7259,-4.7642,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;.4298,-1.9987,0;3.0301,-2.0025,0;.4265,-3.5033,0;3.029,-3.5071,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2259,-4.7634,0;2.2259,-4.7649,0;1.7252,-5.2641,0;.433,3.2604,0;-.866,4.0104,0;
Duplicates	CHEMBL105989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105989.sdf