CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04090_p7 (4387)

Formula C₁₂H₁₆N₂O₃

MW 236.27

InChIKey JKDLOGLNPDVUCX-KAQKQIEQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.406

PSA 63.25

MR 69.6172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 378.17088

PM7_Total_Energy_ev -2927.50039

PM7_Electronic_Energy_ev -19576.91231

PM7_Dipole_Debye 2.04059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.42

PM7_LUMO_Energy_ev -9.483

PM7_COSMO_Area_square_ang 254.81

PM7_COSMO_Volue_cubic_ang 283.87

PM7_Electron_Affinity_ev 9.483

PM7_Ionization_Energy_ev 17.42

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -13.4515

PM7_Electronigativity_ev 13.4515

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 22.797385945571374

OPENEYE_Name 2,5-bis(aziridin-1-ium-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)[NH+]2CC2)CO)[NH+]3CC3)C

Canonical_SMILES OCC1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)C

InChI 1/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3/p+2/fC12H16N2O3/h13-14H/q+2

InChI_3D 1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3/p+2

AuxInfo 1/1/N:11,7,8,9,10,12,1,2,3,4,5,6,13,14,17,15,16/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s1;s2;s3s7s8;s4s9s10;d5;d6;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s17;s13;s14;/rC:-.0892,2.5002,0;-1.9741,1.8164,0;-.2663,1.5107,0;-1.797,2.8059,0;-.8554,3.1428,0;-1.2097,1.1638,0;;1,0,0;-2.6292,4.8022,0;-3.6292,4.8066,0;.8509,2.8411,0;-2.9157,1.4796,0;.5,.8682,0;-3.133,3.9362,0;-.6792,4.1271,0;-1.3859,.1794,0;-3.8573,1.1428,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5404,5.2942,0;-2.16,4.6294,0;-4.0999,4.638,0;-3.7137,5.2994,0;1.0214,2.3711,0;1.321,3.0116,0;.6804,3.3112,0;-2.7473,1.0088,0;-3.0841,1.9504,0;-3.9468,.6509,0;.8831,1.1895,0;-3.5176,3.6166,0;

Duplicates DB04090_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.sdf

Formula	C₁₂H₁₆N₂O₃
MW	236.27
InChIKey	JKDLOGLNPDVUCX-KAQKQIEQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.406
PSA	63.25
MR	69.6172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	378.17088
PM7_Total_Energy_ev	-2927.50039
PM7_Electronic_Energy_ev	-19576.91231
PM7_Dipole_Debye	2.04059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.42
PM7_LUMO_Energy_ev	-9.483
PM7_COSMO_Area_square_ang	254.81
PM7_COSMO_Volue_cubic_ang	283.87
PM7_Electron_Affinity_ev	9.483
PM7_Ionization_Energy_ev	17.42
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-13.4515
PM7_Electronigativity_ev	13.4515
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	22.797385945571374
OPENEYE_Name	2,5-bis(aziridin-1-ium-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)[NH+]2CC2)CO)[NH+]3CC3)C
Canonical_SMILES	OCC1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)C
InChI	1/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3/p+2/fC12H16N2O3/h13-14H/q+2
InChI_3D	1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3/p+2
AuxInfo	1/1/N:11,7,8,9,10,12,1,2,3,4,5,6,13,14,17,15,16/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s1;s2;s3s7s8;s4s9s10;d5;d6;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s17;s13;s14;/rC:-.0892,2.5002,0;-1.9741,1.8164,0;-.2663,1.5107,0;-1.797,2.8059,0;-.8554,3.1428,0;-1.2097,1.1638,0;;1,0,0;-2.6292,4.8022,0;-3.6292,4.8066,0;.8509,2.8411,0;-2.9157,1.4796,0;.5,.8682,0;-3.133,3.9362,0;-.6792,4.1271,0;-1.3859,.1794,0;-3.8573,1.1428,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5404,5.2942,0;-2.16,4.6294,0;-4.0999,4.638,0;-3.7137,5.2994,0;1.0214,2.3711,0;1.321,3.0116,0;.6804,3.3112,0;-2.7473,1.0088,0;-3.0841,1.9504,0;-3.9468,.6509,0;.8831,1.1895,0;-3.5176,3.6166,0;
Duplicates	DB04090_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p7.sdf