CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12883_p0 (10649)

Formula C₁₂H₁₆N₂O₂

MW 220.27

InChIKey WVLHGCRWEHCIOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.2612

PSA 33.73

MR 68.6707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.59684

PM7_Total_Energy_ev -2651.60886

PM7_Electronic_Energy_ev -17527.86469

PM7_Dipole_Debye 2.50986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.884

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 241.45

PM7_COSMO_Volue_cubic_ang 260.94

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 7.884

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -3.7565

PM7_Electronigativity_ev 3.7565

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 1.70942365233192

OPENEYE_Name 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine

SMILES c1cc(c2c(c1)OCCO2)N3CCNCC3

Canonical_SMILES N1CCN(CC1)c1cccc2c1OCCO2

InChI 1/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2

InChI_3D 1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2

AuxInfo 1/0/N:1,2,3,7,8,9,10,11,12,4,5,6,13,14,15,16/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s7s8;s4s9s10;s5s11;s6s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.001,4.0158,0;-.0007,3.0101,0;.8668,4.5239,0;.8674,2.5126,0;1.7348,4.0164,0;1.7364,3.0107,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4725,4.0191,0;3.4741,3.0134,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,4.5234,0;2.6033,2.5121,0;-.4348,4.2644,0;-.4332,2.7594,0;.8666,5.0239,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.6434,4.489,0;3.965,3.9328,0;3.9665,3.1006,0;3.645,2.5436,0;.8674,-.9976,0;

Duplicates DB12883_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.sdf

Formula	C₁₂H₁₆N₂O₂
MW	220.27
InChIKey	WVLHGCRWEHCIOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.2612
PSA	33.73
MR	68.6707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.59684
PM7_Total_Energy_ev	-2651.60886
PM7_Electronic_Energy_ev	-17527.86469
PM7_Dipole_Debye	2.50986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.884
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	241.45
PM7_COSMO_Volue_cubic_ang	260.94
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	7.884
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-3.7565
PM7_Electronigativity_ev	3.7565
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	1.70942365233192
OPENEYE_Name	1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
SMILES	c1cc(c2c(c1)OCCO2)N3CCNCC3
Canonical_SMILES	N1CCN(CC1)c1cccc2c1OCCO2
InChI	1/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2
InChI_3D	1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2
AuxInfo	1/0/N:1,2,3,7,8,9,10,11,12,4,5,6,13,14,15,16/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s7s8;s4s9s10;s5s11;s6s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.001,4.0158,0;-.0007,3.0101,0;.8668,4.5239,0;.8674,2.5126,0;1.7348,4.0164,0;1.7364,3.0107,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4725,4.0191,0;3.4741,3.0134,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,4.5234,0;2.6033,2.5121,0;-.4348,4.2644,0;-.4332,2.7594,0;.8666,5.0239,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.6434,4.489,0;3.965,3.9328,0;3.9665,3.1006,0;3.645,2.5436,0;.8674,-.9976,0;
Duplicates	DB12883_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p0.sdf