CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112301_m2_t0 (13473)

Formula C₁₆H₂₁N₃O₂

MW 287.36

InChIKey MIFDSPKNXNSAMP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.3997

PSA 70.5

MR 82.9822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.01139

PM7_Total_Energy_ev -3396.22108

PM7_Electronic_Energy_ev -23004.76681

PM7_Dipole_Debye 4.8893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 341.1

PM7_COSMO_Volue_cubic_ang 362.35

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.300374154146118

OPENEYE_Name 1-[4-[3-(1~{H}-imidazol-4-yl)propoxy]phenyl]butan-1-one oxime

SMILES c1cc(ccc1C(=NO)CCC)OCCCc2c[nH]cn2

Canonical_SMILES CCC/C(=NO)/c1ccc(cc1)OCCCc1nc[nH]c1

InChI 1/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,20H,2-5,10H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,20H,2-5,10H2,1H3,(H,17,18)/b19-16+

AuxInfo 1/1/N:11,14,15,13,12,1,2,3,4,16,5,6,7,9,8,10,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11s13;s12;s15;d6s9;w10;s5s6;s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-.2369,-6.1301,0;-1.8229,-6.8336,0;-.6446,-5.2112,0;-2.2305,-5.9148,0;;1.6196,0,0;-.8281,-6.9366,0;-1.6434,-5.0989,0;.3065,-.9519,0;-.4226,-7.8507,0;-2.1892,-10.2754,0;-.2824,-1.7601,0;-1.0115,-8.6589,0;-1.6003,-9.4672,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.5718,-7.9565,0;.8072,.5907,0;.9773,-8.8706,0;-2.0489,-4.1848,0;.2602,-6.1837,0;-2.1167,-7.2382,0;-.3489,-4.808,0;-2.7278,-5.8633,0;-.4756,.1543,0;2.0953,.1539,0;-2.5933,-9.981,0;-1.7851,-10.5698,0;-2.4836,-10.6795,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.4156,-8.3645,0;-.6074,-8.9534,0;-1.1962,-9.7616,0;-2.0045,-9.1727,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;.8064,1.0907,0;1.4745,-8.9235,0;

Duplicates CHEMBL112301_m2_t0;CHEMBL1180048_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.sdf

Formula	C₁₆H₂₁N₃O₂
MW	287.36
InChIKey	MIFDSPKNXNSAMP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.3997
PSA	70.5
MR	82.9822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.01139
PM7_Total_Energy_ev	-3396.22108
PM7_Electronic_Energy_ev	-23004.76681
PM7_Dipole_Debye	4.8893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	341.1
PM7_COSMO_Volue_cubic_ang	362.35
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.300374154146118
OPENEYE_Name	1-[4-[3-(1~{H}-imidazol-4-yl)propoxy]phenyl]butan-1-one oxime
SMILES	c1cc(ccc1C(=NO)CCC)OCCCc2c[nH]cn2
Canonical_SMILES	CCC/C(=NO)/c1ccc(cc1)OCCCc1nc[nH]c1
InChI	1/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,20H,2-5,10H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,20H,2-5,10H2,1H3,(H,17,18)/b19-16+
AuxInfo	1/1/N:11,14,15,13,12,1,2,3,4,16,5,6,7,9,8,10,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11s13;s12;s15;d6s9;w10;s5s6;s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-.2369,-6.1301,0;-1.8229,-6.8336,0;-.6446,-5.2112,0;-2.2305,-5.9148,0;;1.6196,0,0;-.8281,-6.9366,0;-1.6434,-5.0989,0;.3065,-.9519,0;-.4226,-7.8507,0;-2.1892,-10.2754,0;-.2824,-1.7601,0;-1.0115,-8.6589,0;-1.6003,-9.4672,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.5718,-7.9565,0;.8072,.5907,0;.9773,-8.8706,0;-2.0489,-4.1848,0;.2602,-6.1837,0;-2.1167,-7.2382,0;-.3489,-4.808,0;-2.7278,-5.8633,0;-.4756,.1543,0;2.0953,.1539,0;-2.5933,-9.981,0;-1.7851,-10.5698,0;-2.4836,-10.6795,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.4156,-8.3645,0;-.6074,-8.9534,0;-1.1962,-9.7616,0;-2.0045,-9.1727,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;.8064,1.0907,0;1.4745,-8.9235,0;
Duplicates	CHEMBL112301_m2_t0;CHEMBL1180048_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t0.sdf