CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19363_p7 (7126)

Formula C₁₀H₁₂N₂O₂

MW 192.22

InChIKey RCWJMKCTHJPXJV-TXEYHPGWNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP -0.1586

PSA 43.02

MR 58.8414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 441.78182

PM7_Total_Energy_ev -2331.79378

PM7_Electronic_Energy_ev -13575.04463

PM7_Dipole_Debye 0.01072

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -18.523

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 217.68

PM7_COSMO_Volue_cubic_ang 227.53

PM7_Electron_Affinity_ev 1.91

PM7_Ionization_Energy_ev -8.502

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -6.004

PM7_Electronigativity_ev 6.004

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 4.239945424605975

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

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

Canonical_SMILES O=C1C=C([NH+]2CC2)C(=O)C=C1[NH+]1CC1

InChI 1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2/p+2/fC10H12N2O2/h11-12H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:26nCCCCCCCCCCN+N+OOHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s3s7s8;s4s9s10;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.6639,2.9821,0;-2.5488,2.2983,0;-.841,1.9926,0;-2.3717,3.2878,0;-1.4301,3.6246,0;-1.7844,1.6457,0;;1,0,0;-3.2039,5.284,0;-4.2039,5.2884,0;.5,.8682,0;-3.7077,4.4181,0;-1.2539,4.609,0;-1.9606,.6613,0;-.1938,3.1525,0;-3.0196,2.1299,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1151,5.7761,0;-2.7347,5.1113,0;-4.6746,5.1198,0;-4.2884,5.7813,0;.8831,1.1895,0;-4.0923,4.0985,0;

Duplicates ChEBI19363_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.sdf

Formula	C₁₀H₁₂N₂O₂
MW	192.22
InChIKey	RCWJMKCTHJPXJV-TXEYHPGWNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	-0.1586
PSA	43.02
MR	58.8414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	441.78182
PM7_Total_Energy_ev	-2331.79378
PM7_Electronic_Energy_ev	-13575.04463
PM7_Dipole_Debye	0.01072
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-18.523
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	217.68
PM7_COSMO_Volue_cubic_ang	227.53
PM7_Electron_Affinity_ev	1.91
PM7_Ionization_Energy_ev	-8.502
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-6.004
PM7_Electronigativity_ev	6.004
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	4.239945424605975
OPENEYE_Name	2,5-bis(aziridin-1-ium-1-yl)-1,4-benzoquinone
SMILES	C1=C(C(=O)C=C(C1=O)[NH+]2CC2)[NH+]3CC3
Canonical_SMILES	O=C1C=C([NH+]2CC2)C(=O)C=C1[NH+]1CC1
InChI	1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2/p+2/fC10H12N2O2/h11-12H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:26nCCCCCCCCCCN+N+OOHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s7;;s9;s3s7s8;s4s9s10;d5;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:-.6639,2.9821,0;-2.5488,2.2983,0;-.841,1.9926,0;-2.3717,3.2878,0;-1.4301,3.6246,0;-1.7844,1.6457,0;;1,0,0;-3.2039,5.284,0;-4.2039,5.2884,0;.5,.8682,0;-3.7077,4.4181,0;-1.2539,4.609,0;-1.9606,.6613,0;-.1938,3.1525,0;-3.0196,2.1299,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-3.1151,5.7761,0;-2.7347,5.1113,0;-4.6746,5.1198,0;-4.2884,5.7813,0;.8831,1.1895,0;-4.0923,4.0985,0;
Duplicates	ChEBI19363_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19363_p7.sdf