CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48340_s0_t0 (13951)

Formula C₇H₁₂N₂O₇

MW 236.18

InChIKey PHJWYDVYYCEXDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP 0.4747

PSA 130.31

MR 49.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.05036

PM7_Total_Energy_ev -3453.32765

PM7_Electronic_Energy_ev -20172.355

PM7_Dipole_Debye 5.44849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.668

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 236.92

PM7_COSMO_Volue_cubic_ang 262.36

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 10.668

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -5.9705

PM7_Electronigativity_ev 5.9705

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 3.794238451303885

OPENEYE_Name (2~{R})-2-(2,2-dinitropropoxymethoxymethyl)oxirane

SMILES C1C(O1)COCOCC(C)([N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES CC([N](=O)O)([N](=O)O)COCOC[C@@H]1OC1

InChI 1/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3

InChI_3D 1S/C7H14N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

AuxInfo 1/0/N:3,4,1,5,6,2,7,8,9,10,12,11,13,15,16,14/E:(8,9)(10,11,12,13)/CRV:8.5,9.5/rA:28cCCCCCCCN+N+O-O-OOOOOHHHHHHHHHHHH/rB:s1;;s2;;;s3s5;s7;s7;s8;s9;d8;d9;s1s2;s4s6;s5s6;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;7.5796,2.3894,0;1.9399,.3413,0;5.6997,1.7067,0;3.8198,1.024,0;6.6396,2.048,0;6.981,1.1081,0;6.2983,2.988,0;7.9657,.9337,0;5.3136,3.1623,0;6.3376,.3425,0;6.9416,3.7536,0;.5,.8682,0;2.8799,.6827,0;4.7598,1.3654,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;1.7693,.8113,0;2.1106,-.1286,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;

Duplicates ChEBI48340_s0_t0;ChEBI48340_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.sdf

Formula	C₇H₁₂N₂O₇
MW	236.18
InChIKey	PHJWYDVYYCEXDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	0.4747
PSA	130.31
MR	49.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.05036
PM7_Total_Energy_ev	-3453.32765
PM7_Electronic_Energy_ev	-20172.355
PM7_Dipole_Debye	5.44849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.668
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	236.92
PM7_COSMO_Volue_cubic_ang	262.36
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	10.668
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-5.9705
PM7_Electronigativity_ev	5.9705
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	3.794238451303885
OPENEYE_Name	(2~{R})-2-(2,2-dinitropropoxymethoxymethyl)oxirane
SMILES	C1C(O1)COCOCC(C)([N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	CC([N](=O)O)([N](=O)O)COCOC[C@@H]1OC1
InChI	1/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3
InChI_3D	1S/C7H14N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
AuxInfo	1/0/N:3,4,1,5,6,2,7,8,9,10,12,11,13,15,16,14/E:(8,9)(10,11,12,13)/CRV:8.5,9.5/rA:28cCCCCCCCN+N+O-O-OOOOOHHHHHHHHHHHH/rB:s1;;s2;;;s3s5;s7;s7;s8;s9;d8;d9;s1s2;s4s6;s5s6;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;7.5796,2.3894,0;1.9399,.3413,0;5.6997,1.7067,0;3.8198,1.024,0;6.6396,2.048,0;6.981,1.1081,0;6.2983,2.988,0;7.9657,.9337,0;5.3136,3.1623,0;6.3376,.3425,0;6.9416,3.7536,0;.5,.8682,0;2.8799,.6827,0;4.7598,1.3654,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;7.4089,2.8593,0;7.7502,1.9194,0;8.0496,2.5601,0;1.7693,.8113,0;2.1106,-.1286,0;5.8704,1.2367,0;5.529,2.1767,0;3.6491,1.494,0;3.9905,.5541,0;
Duplicates	ChEBI48340_s0_t0;ChEBI48340_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48340_s0_t0.sdf