CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101372 (1453)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey JAIPYOTXVGSAEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.3129

PSA 50.72

MR 62.5032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.33089

PM7_Total_Energy_ev -2801.13545

PM7_Electronic_Energy_ev -18189.56849

PM7_Dipole_Debye 1.29778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 268.21

PM7_COSMO_Volue_cubic_ang 292.03

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.0205

PM7_Electronigativity_ev 4.0205

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 1.9259406946264745

OPENEYE_Name ~{N}-[(1~{R})-2-(2,5-dimethoxy-4-methyl-phenyl)-1-methyl-ethyl]hydroxylamine

SMILES c1c(c(cc(c1OC)CC(C)NO)OC)C

Canonical_SMILES ON[C@@H](Cc1cc(OC)c(cc1OC)C)C

InChI 1/C12H19NO3/c1-8-5-12(16-4)10(6-9(2)13-14)7-11(8)15-3/h5,7,9,13-14H,6H2,1-4H3

InChI_3D 1S/C12H19NO3/c1-8-5-12(16-4)10(6-9(2)13-14)7-11(8)15-3/h5,7,9,13-14H,6H2,1-4H3/t9-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15,16/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s4;s8s11;s12;s13;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;-4.0999,1.6271,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8487,1.1978,0;-4.3487,1.1934,0;

Duplicates CHEMBL101372;CHEMBL105022;CHEMBL1794834_m1;CHEMBL1794834_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	JAIPYOTXVGSAEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.3129
PSA	50.72
MR	62.5032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.33089
PM7_Total_Energy_ev	-2801.13545
PM7_Electronic_Energy_ev	-18189.56849
PM7_Dipole_Debye	1.29778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	268.21
PM7_COSMO_Volue_cubic_ang	292.03
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.0205
PM7_Electronigativity_ev	4.0205
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	1.9259406946264745
OPENEYE_Name	~{N}-[(1~{R})-2-(2,5-dimethoxy-4-methyl-phenyl)-1-methyl-ethyl]hydroxylamine
SMILES	c1c(c(cc(c1OC)CC(C)NO)OC)C
Canonical_SMILES	ON[C@@H](Cc1cc(OC)c(cc1OC)C)C
InChI	1/C12H19NO3/c1-8-5-12(16-4)10(6-9(2)13-14)7-11(8)15-3/h5,7,9,13-14H,6H2,1-4H3
InChI_3D	1S/C12H19NO3/c1-8-5-12(16-4)10(6-9(2)13-14)7-11(8)15-3/h5,7,9,13-14H,6H2,1-4H3/t9-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15,16/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s4;s8s11;s12;s13;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-3.47,2.995,0;.866,-1.5,0;.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.0999,1.6301,0;-4.0999,1.6271,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-2.3538,2.9313,0;-2.8487,1.1978,0;-4.3487,1.1934,0;
Duplicates	CHEMBL101372;CHEMBL105022;CHEMBL1794834_m1;CHEMBL1794834_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101372.sdf