CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04090_p0 (4386)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey JKDLOGLNPDVUCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.8344

PSA 60.39

MR 67.6918

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.66832

PM7_Total_Energy_ev -2917.33509

PM7_Electronic_Energy_ev -18871.15507

PM7_Dipole_Debye 4.17222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -1.982

PM7_COSMO_Area_square_ang 250.12

PM7_COSMO_Volue_cubic_ang 275.49

PM7_Electron_Affinity_ev 1.982

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.7715

PM7_Electronigativity_ev 5.7715

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 4.395066928354664

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

SMILES C1(=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3)C

Canonical_SMILES OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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

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

AuxInfo 1/0/N:11,7,8,9,10,12,1,2,3,4,5,6,13,14,17,15,16/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;/rC:1.372,2.3682,0;-.3631,3.3733,0;.5,1.8682,0;.5089,3.8733,0;1.3721,3.3683,0;-.372,2.3682,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;2.2373,1.8669,0;-1.2261,3.8784,0;.5,.8682,0;.5133,4.8733,0;2.2396,3.8657,0;-1.2395,1.8708,0;-2.0892,4.3835,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;2.4879,2.2996,0;2.6699,1.6163,0;1.9866,1.4343,0;-1.4787,3.4469,0;-.9736,4.3099,0;-2.5237,4.1361,0;

Duplicates DB04090_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	JKDLOGLNPDVUCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.8344
PSA	60.39
MR	67.6918
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.66832
PM7_Total_Energy_ev	-2917.33509
PM7_Electronic_Energy_ev	-18871.15507
PM7_Dipole_Debye	4.17222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-1.982
PM7_COSMO_Area_square_ang	250.12
PM7_COSMO_Volue_cubic_ang	275.49
PM7_Electron_Affinity_ev	1.982
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.7715
PM7_Electronigativity_ev	5.7715
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	4.395066928354664
OPENEYE_Name	2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3)C
Canonical_SMILES	OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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
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
AuxInfo	1/0/N:11,7,8,9,10,12,1,2,3,4,5,6,13,14,17,15,16/E:(2,3)(4,5)/rA:31nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/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;/rC:1.372,2.3682,0;-.3631,3.3733,0;.5,1.8682,0;.5089,3.8733,0;1.3721,3.3683,0;-.372,2.3682,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;2.2373,1.8669,0;-1.2261,3.8784,0;.5,.8682,0;.5133,4.8733,0;2.2396,3.8657,0;-1.2395,1.8708,0;-2.0892,4.3835,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;2.4879,2.2996,0;2.6699,1.6163,0;1.9866,1.4343,0;-1.4787,3.4469,0;-.9736,4.3099,0;-2.5237,4.1361,0;
Duplicates	DB04090_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04090_p0.sdf