CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106413_p7 (6754)

Formula C₁₃H₁₉N₂O₃

MW 251.3

InChIKey BOXCVCJOJXRNFC-MHFVATTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.8363

PSA 58.54

MR 75.6022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.50686

PM7_Total_Energy_ev -3103.81847

PM7_Electronic_Energy_ev -21601.63177

PM7_Dipole_Debye 18.54253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.224

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 272.79

PM7_COSMO_Volue_cubic_ang 300.85

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 11.224

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -7.515

PM7_Electronigativity_ev 7.515

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 7.613268401186303

OPENEYE_Name [(2~{R})-5-piperazin-4-ium-1-yl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

SMILES c1cc(c2c(c1)OC(CO2)CO)N3CC[NH2+]CC3

Canonical_SMILES OC[C@@H]1COc2c(O1)cccc2N1CC[NH2+]CC1

InChI 1/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/p+1/fC13H19N2O3/h14H/q+1

InChI_3D 1S/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/p+1/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,7,8,9,10,13,11,12,4,5,6,14,15,18,16,17/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s12;s7s8;s4s9s10;s6s11;s5s12;s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;s14;/rC:1.7358,-4.0059,0;1.7355,-3.0002,0;.8681,-4.514,0;.8674,-2.5027,0;0,-4.0065,0;-.0016,-3.0008,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.7393,-3.0035,0;-1.7377,-4.0092,0;-2.3358,-5.6539,0;.8674,.5075,0;.8674,-1.5027,0;-.8685,-2.5022,0;-.8652,-4.5135,0;-2.6776,-6.5936,0;2.1696,-4.2545,0;2.168,-2.7495,0;.8682,-5.014,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.2317,-3.0907,0;-1.9102,-2.5337,0;-2.2302,-3.9229,0;-1.8659,-5.8247,0;-2.8057,-5.483,0;.5453,.8899,0;-2.3561,-6.9766,0;1.1895,.8899,0;

Duplicates CHEMBL106413_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.sdf

Formula	C₁₃H₁₉N₂O₃
MW	251.3
InChIKey	BOXCVCJOJXRNFC-MHFVATTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.8363
PSA	58.54
MR	75.6022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.50686
PM7_Total_Energy_ev	-3103.81847
PM7_Electronic_Energy_ev	-21601.63177
PM7_Dipole_Debye	18.54253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.224
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	272.79
PM7_COSMO_Volue_cubic_ang	300.85
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	11.224
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-7.515
PM7_Electronigativity_ev	7.515
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	7.613268401186303
OPENEYE_Name	[(2~{R})-5-piperazin-4-ium-1-yl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILES	c1cc(c2c(c1)OC(CO2)CO)N3CC[NH2+]CC3
Canonical_SMILES	OC[C@@H]1COc2c(O1)cccc2N1CC[NH2+]CC1
InChI	1/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/p+1/fC13H19N2O3/h14H/q+1
InChI_3D	1S/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/p+1/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,7,8,9,10,13,11,12,4,5,6,14,15,18,16,17/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s12;s7s8;s4s9s10;s6s11;s5s12;s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;s14;/rC:1.7358,-4.0059,0;1.7355,-3.0002,0;.8681,-4.514,0;.8674,-2.5027,0;0,-4.0065,0;-.0016,-3.0008,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.7393,-3.0035,0;-1.7377,-4.0092,0;-2.3358,-5.6539,0;.8674,.5075,0;.8674,-1.5027,0;-.8685,-2.5022,0;-.8652,-4.5135,0;-2.6776,-6.5936,0;2.1696,-4.2545,0;2.168,-2.7495,0;.8682,-5.014,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-2.2317,-3.0907,0;-1.9102,-2.5337,0;-2.2302,-3.9229,0;-1.8659,-5.8247,0;-2.8057,-5.483,0;.5453,.8899,0;-2.3561,-6.9766,0;1.1895,.8899,0;
Duplicates	CHEMBL106413_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p7.sdf