CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19363_p0 (7125)

Formula C₁₀H₁₀N₂O₂

MW 190.2

InChIKey RCWJMKCTHJPXJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.587

PSA 40.16

MR 56.916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.18138

PM7_Total_Energy_ev -2321.6729

PM7_Electronic_Energy_ev -12950.76312

PM7_Dipole_Debye 0.00366

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev -1.91

PM7_COSMO_Area_square_ang 219.62

PM7_COSMO_Volue_cubic_ang 226.28

PM7_Electron_Affinity_ev 1.91

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -6.004

PM7_Electronigativity_ev 6.004

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 4.402542256961407

OPENEYE_Name 2,5-bis(aziridin-1-yl)-1,4-benzoquinone

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

Canonical_SMILES O=C1C=C(N2CC2)C(=O)C=C1N1CC1

InChI 1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2

InChI_3D 1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,6,5,11,12,14,13/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s3s7s8;s4s9s10;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/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;.5,.8682,0;.5133,4.8733,0;2.2396,3.8657,0;-1.2395,1.8708,0;1.8046,2.1176,0;-.7946,3.6259,0;-.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;

Duplicates ChEBI19363_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.sdf

Formula	C₁₀H₁₀N₂O₂
MW	190.2
InChIKey	RCWJMKCTHJPXJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.587
PSA	40.16
MR	56.916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.18138
PM7_Total_Energy_ev	-2321.6729
PM7_Electronic_Energy_ev	-12950.76312
PM7_Dipole_Debye	0.00366
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	-1.91
PM7_COSMO_Area_square_ang	219.62
PM7_COSMO_Volue_cubic_ang	226.28
PM7_Electron_Affinity_ev	1.91
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-6.004
PM7_Electronigativity_ev	6.004
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	4.402542256961407
OPENEYE_Name	2,5-bis(aziridin-1-yl)-1,4-benzoquinone
SMILES	C1=C(C(=O)C=C(C1=O)N2CC2)N3CC3
Canonical_SMILES	O=C1C=C(N2CC2)C(=O)C=C1N1CC1
InChI	1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2
InChI_3D	1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,6,5,11,12,14,13/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s3s7s8;s4s9s10;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;/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;.5,.8682,0;.5133,4.8733,0;2.2396,3.8657,0;-1.2395,1.8708,0;1.8046,2.1176,0;-.7946,3.6259,0;-.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;
Duplicates	ChEBI19363_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p0.sdf