CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12883_p7 (10650)

Formula C₁₂H₁₇N₂O₂

MW 221.28

InChIKey WVLHGCRWEHCIOT-RIUCCGPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.4754

PSA 38.31

MR 69.6334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.30488

PM7_Total_Energy_ev -2658.77393

PM7_Electronic_Energy_ev -17906.77586

PM7_Dipole_Debye 16.15422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.234

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 243.58

PM7_COSMO_Volue_cubic_ang 267.1

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.234

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -7.5185

PM7_Electronigativity_ev 7.5185

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 7.607030312205625

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

SMILES c1cc(c2c(c1)OCCO2)N3CC[NH2+]CC3

Canonical_SMILES C1[NH2+]CCN(C1)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/p+1/fC12H17N2O2/h13H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,7,8,9,10,11,12,4,5,6,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/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;s13;/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;-1.7377,-4.0092,0;-1.7393,-3.0035,0;.8674,.5075,0;.8674,-1.5027,0;-.8652,-4.5135,0;-.8685,-2.5022,0;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;-1.9086,-4.4791,0;-2.2302,-3.9229,0;-2.2317,-3.0907,0;-1.9102,-2.5337,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB12883_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.sdf

Formula	C₁₂H₁₇N₂O₂
MW	221.28
InChIKey	WVLHGCRWEHCIOT-RIUCCGPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.4754
PSA	38.31
MR	69.6334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.30488
PM7_Total_Energy_ev	-2658.77393
PM7_Electronic_Energy_ev	-17906.77586
PM7_Dipole_Debye	16.15422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.234
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	243.58
PM7_COSMO_Volue_cubic_ang	267.1
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.234
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-7.5185
PM7_Electronigativity_ev	7.5185
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	7.607030312205625
OPENEYE_Name	1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-4-ium
SMILES	c1cc(c2c(c1)OCCO2)N3CC[NH2+]CC3
Canonical_SMILES	C1[NH2+]CCN(C1)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/p+1/fC12H17N2O2/h13H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,7,8,9,10,11,12,4,5,6,13,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/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;s13;/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;-1.7377,-4.0092,0;-1.7393,-3.0035,0;.8674,.5075,0;.8674,-1.5027,0;-.8652,-4.5135,0;-.8685,-2.5022,0;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;-1.9086,-4.4791,0;-2.2302,-3.9229,0;-2.2317,-3.0907,0;-1.9102,-2.5337,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB12883_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12883_p7.sdf