CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199321_t0 (2542277)

Formula C₁₀H₁₀N₂O₄

MW 222.2

InChIKey YBZZXQAUQHPZDT-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 3.4516

PSA 99.32

MR 59.913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.98307

PM7_Total_Energy_ev -2910.61074

PM7_Electronic_Energy_ev -16415.06976

PM7_Dipole_Debye 4.4901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.835

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 239.17

PM7_COSMO_Volue_cubic_ang 255.44

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 10.835

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -6.286

PM7_Electronigativity_ev 6.286

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 4.3431299186634424

OPENEYE_Name 1-nitro-3-[(~{E})-2-nitrobut-1-enyl]benzene

SMILES c1cc(cc(c1)[N+](=O)[O-])C=C(CC)[N+](=O)[O-]

Canonical_SMILES CC/C(=Cc1cccc(c1)[N](=O)O)/[N](=O)O

InChI 1/C10H10N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3

InChI_3D 1S/C10H12N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b9-6+

AuxInfo 1/0/N:9,10,1,2,3,7,4,5,8,6,12,11,14,16,13,15/E:(13,14)(15,16)/CRV:11.5,12.5/rA:26nCCCCCCCCCCN+N+O-O-OOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s8s9;s6;s8;s11;s12;d11;d12;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.2514,2.119,0;3.25,1.119,0;0,3.0104,0;4.1138,-.3822,0;-.866,3.5104,0;4.9806,.1165,0;.866,3.5104,0;4.1124,-1.3822,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;2.75,1.1198,0;3.75,1.1183,0;

Duplicates CHEMBL5199321_t0;CHEMBL5199321_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.sdf

Formula	C₁₀H₁₀N₂O₄
MW	222.2
InChIKey	YBZZXQAUQHPZDT-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	3.4516
PSA	99.32
MR	59.913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.98307
PM7_Total_Energy_ev	-2910.61074
PM7_Electronic_Energy_ev	-16415.06976
PM7_Dipole_Debye	4.4901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.835
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	239.17
PM7_COSMO_Volue_cubic_ang	255.44
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	10.835
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-6.286
PM7_Electronigativity_ev	6.286
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	4.3431299186634424
OPENEYE_Name	1-nitro-3-[(~{E})-2-nitrobut-1-enyl]benzene
SMILES	c1cc(cc(c1)[N+](=O)[O-])C=C(CC)[N+](=O)[O-]
Canonical_SMILES	CC/C(=Cc1cccc(c1)[N](=O)O)/[N](=O)O
InChI	1/C10H10N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3
InChI_3D	1S/C10H12N2O4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)(H,15,16)/b9-6+
AuxInfo	1/0/N:9,10,1,2,3,7,4,5,8,6,12,11,14,16,13,15/E:(13,14)(15,16)/CRV:11.5,12.5/rA:26nCCCCCCCCCCN+N+O-O-OOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s8s9;s6;s8;s11;s12;d11;d12;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;3.2485,.119,0;3.2514,2.119,0;3.25,1.119,0;0,3.0104,0;4.1138,-.3822,0;-.866,3.5104,0;4.9806,.1165,0;.866,3.5104,0;4.1124,-1.3822,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;2.75,1.1198,0;3.75,1.1183,0;
Duplicates	CHEMBL5199321_t0;CHEMBL5199321_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199321_t0.sdf