CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11436_t0 (9190)

Formula C₁₂H₁₀N₂O₄

MW 246.22

InChIKey JQKHJQJVKRFMCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 2.6601

PSA 95.92

MR 65.2423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.4157

PM7_Total_Energy_ev -3157.45653

PM7_Electronic_Energy_ev -17982.38516

PM7_Dipole_Debye 5.82585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 271.83

PM7_COSMO_Volue_cubic_ang 275.88

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 4.043887839241657

OPENEYE_Name [6-[(~{E})-2-(5-nitro-2-furyl)vinyl]-2-pyridyl]methanol

SMILES c1cc(nc(c1)CO)C=Cc2ccc(o2)[N+](=O)[O-]

Canonical_SMILES OCc1cccc(n1)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2

InChI_3D 1S/C12H11N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2,(H,16,17)/b5-4+

AuxInfo 1/0/N:1,2,4,10,11,3,5,12,6,8,7,9,13,14,18,15,16,17/E:(16,17)/CRV:14.5/rA:28nCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;d4;d5;s6;s7w10;s8;d6s8;s9;s14;d14;s7s9;s12;s1;s2;s3;s4;s5;s10;s11;s12;s12;s18;/rC:;-.8675,.4975,0;-3.5715,2.9895,0;.8675,.4975,0;-4.5516,3.1952,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,1.5027,0;-5.0523,2.3278,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;0,2.0104,0;-6.0467,2.2221,0;-6.4524,1.3081,0;-6.6354,3.0305,0;-4.3785,1.5827,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;-3.2003,3.3245,0;1.3001,.2469,0;-4.7556,3.6517,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;

Duplicates DB11436_t0;DB11436_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.sdf

Formula	C₁₂H₁₀N₂O₄
MW	246.22
InChIKey	JQKHJQJVKRFMCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	2.6601
PSA	95.92
MR	65.2423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.4157
PM7_Total_Energy_ev	-3157.45653
PM7_Electronic_Energy_ev	-17982.38516
PM7_Dipole_Debye	5.82585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	271.83
PM7_COSMO_Volue_cubic_ang	275.88
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	4.043887839241657
OPENEYE_Name	[6-[(~{E})-2-(5-nitro-2-furyl)vinyl]-2-pyridyl]methanol
SMILES	c1cc(nc(c1)CO)C=Cc2ccc(o2)[N+](=O)[O-]
Canonical_SMILES	OCc1cccc(n1)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2
InChI_3D	1S/C12H11N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2,(H,16,17)/b5-4+
AuxInfo	1/0/N:1,2,4,10,11,3,5,12,6,8,7,9,13,14,18,15,16,17/E:(16,17)/CRV:14.5/rA:28nCCCCCCCCCCCCNN+O-OOOHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;d4;d5;s6;s7w10;s8;d6s8;s9;s14;d14;s7s9;s12;s1;s2;s3;s4;s5;s10;s11;s12;s12;s18;/rC:;-.8675,.4975,0;-3.5715,2.9895,0;.8675,.4975,0;-4.5516,3.1952,0;-.8675,1.5027,0;-3.467,1.995,0;.8675,1.5027,0;-5.0523,2.3278,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.735,2.0001,0;0,2.0104,0;-6.0467,2.2221,0;-6.4524,1.3081,0;-6.6354,3.0305,0;-4.3785,1.5827,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;-3.2003,3.3245,0;1.3001,.2469,0;-4.7556,3.6517,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;
Duplicates	DB11436_t0;DB11436_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11436_t0.sdf