CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33176_t0 (10528)

Formula C₄H₈N₈O₈

MW 296.16

InChIKey UZGLIIJVICEWHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 16

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -6.35

logP -0.7852

PSA 211.6

MR 72.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.08928

PM7_Total_Energy_ev -4436.36485

PM7_Electronic_Energy_ev -28754.73122

PM7_Dipole_Debye 0.00629

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev -2.214

PM7_COSMO_Area_square_ang 256.22

PM7_COSMO_Volue_cubic_ang 278.23

PM7_Electron_Affinity_ev 2.214

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 8.974

PM7_Global_Hardness_ev 4.487

PM7_Global_Softness_ev 0.22286605749944283

PM7_Chemical_Potential_ev -6.701

PM7_Electronigativity_ev 6.701

PM7_Back_Donation_Energy_ev -1.12175

PM7_Electrophilicity_ev 5.00372197459327

OPENEYE_Name 1,3,5,7-tetranitro-1,3,5,7-tetrazocane

SMILES C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)N1CN(CN(CN(C1)[N](=O)O)[N](=O)O)[N](=O)O

InChI 1/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2

InChI_3D 1S/C4H12N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,18,15,19,16,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:9.5,10.5,11.5,12.5/rA:28nCCCCNNNNN+N+N+N+O-O-O-O-OOOOHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s11;s12;d9;d10;d11;d12;s1;s1;s2;s2;s3;s3;s4;s4;/rC:.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;1.7107,-1.7156,0;;1.7208,.7106,0;.7057,-1.7156,0;2.4213,-.9999,0;-.9222,.3867,0;2.1034,1.6345,0;.323,-2.6395,0;3.3439,-1.3857,0;-1.7182,-.2187,0;1.4946,2.4278,0;.9318,-3.4328,0;4.1393,-.7796,0;-1.0485,1.3787,0;3.0949,1.7651,0;-.6684,-2.7701,0;3.4711,-2.3776,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;

Duplicates ChEBI33176_t0;ChEBI33176_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.sdf

Formula	C₄H₈N₈O₈
MW	296.16
InChIKey	UZGLIIJVICEWHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	16
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-6.35
logP	-0.7852
PSA	211.6
MR	72.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.08928
PM7_Total_Energy_ev	-4436.36485
PM7_Electronic_Energy_ev	-28754.73122
PM7_Dipole_Debye	0.00629
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	-2.214
PM7_COSMO_Area_square_ang	256.22
PM7_COSMO_Volue_cubic_ang	278.23
PM7_Electron_Affinity_ev	2.214
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	8.974
PM7_Global_Hardness_ev	4.487
PM7_Global_Softness_ev	0.22286605749944283
PM7_Chemical_Potential_ev	-6.701
PM7_Electronigativity_ev	6.701
PM7_Back_Donation_Energy_ev	-1.12175
PM7_Electrophilicity_ev	5.00372197459327
OPENEYE_Name	1,3,5,7-tetranitro-1,3,5,7-tetrazocane
SMILES	C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)N1CN(CN(CN(C1)[N](=O)O)[N](=O)O)[N](=O)O
InChI	1/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2
InChI_3D	1S/C4H12N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,14,18,15,19,16,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:9.5,10.5,11.5,12.5/rA:28nCCCCNNNNN+N+N+N+O-O-O-O-OOOOHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s5;s6;s7;s8;s9;s10;s11;s12;d9;d10;d11;d12;s1;s1;s2;s2;s3;s3;s4;s4;/rC:.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;1.7107,-1.7156,0;;1.7208,.7106,0;.7057,-1.7156,0;2.4213,-.9999,0;-.9222,.3867,0;2.1034,1.6345,0;.323,-2.6395,0;3.3439,-1.3857,0;-1.7182,-.2187,0;1.4946,2.4278,0;.9318,-3.4328,0;4.1393,-.7796,0;-1.0485,1.3787,0;3.0949,1.7651,0;-.6684,-2.7701,0;3.4711,-2.3776,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;
Duplicates	ChEBI33176_t0;ChEBI33176_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33176_t0.sdf