CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195533_t0 (108586)

Formula C₁₆H₁₆N₆O₈

MW 420.34

InChIKey DZJYJYAXGBNEMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -2.71

logP 3.8136

PSA 195.07

MR 102.469

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.43524

PM7_Total_Energy_ev -5649.32583

PM7_Electronic_Energy_ev -43188.30902

PM7_Dipole_Debye 12.54068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -2.008

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 456

PM7_Electron_Affinity_ev 2.008

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 6.836

PM7_Global_Hardness_ev 3.418

PM7_Global_Softness_ev 0.29256875365710944

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -0.8545

PM7_Electrophilicity_ev 4.30682796957285

OPENEYE_Name (~{Z})-dimethylamino-[5-[4-(methylamino)benzoyl]oxy-2,4-dinitro-phenoxy]imino-oxido-ammonium

SMILES c1cc(ccc1C(=O)Oc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N(C)C)[O-])NC

Canonical_SMILES CNc1ccc(cc1)C(=O)Oc1cc(O/N=[N](/N(C)C)O)c(cc1[N](=O)O)[N](=O)O

InChI 1/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3

InChI_3D 1S/C16H19N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3,(H,18,28)(H,24,25)(H,26,27)

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,18,17,19,20,21,22,26,23,27,24,28,25,29,30/E:(2,3)(4,5)(6,7)(24,25)(26,27)/CRV:20.5,21.5,22.5/rA:46nCCCCCCCCCCCCCCCCNNNN+N+N+O-O-O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;;;;s8s14;s15s16;s9;s10;w17s19;s20;s21;s22;d13;d20;d21;s11s13;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-4.0013,0;-.0038,-3.0039,0;;0,2.0104,0;1.7314,-3.0013,0;.8659,-4.5052,0;.866,-2.5,0;-.0082,-4.009,0;0,-1,0;-.866,3.5104,0;-3.4738,-3.014,0;-4.3376,-4.5153,0;-1.7403,-4.0115,0;0,3.0104,0;-3.4723,-4.014,0;2.5967,-2.5,0;.8703,-5.5051,0;-2.6056,-4.5128,0;2.5952,-1.5,0;1.7385,-6.0013,0;-2.6041,-5.5128,0;-.866,-1.5,0;3.4634,-2.9988,0;.0065,-6.009,0;.866,-1.5,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-4.25,0;-.4364,-2.7532,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9738,-3.0147,0;-2.9738,-3.0133,0;-3.4745,-2.514,0;-4.5883,-4.0826,0;-4.087,-4.9479,0;-4.7703,-4.7659,0;.433,3.2604,0;

Duplicates ChEBI195533_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.sdf

Formula	C₁₆H₁₆N₆O₈
MW	420.34
InChIKey	DZJYJYAXGBNEMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-2.71
logP	3.8136
PSA	195.07
MR	102.469
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.43524
PM7_Total_Energy_ev	-5649.32583
PM7_Electronic_Energy_ev	-43188.30902
PM7_Dipole_Debye	12.54068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-2.008
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	456
PM7_Electron_Affinity_ev	2.008
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	6.836
PM7_Global_Hardness_ev	3.418
PM7_Global_Softness_ev	0.29256875365710944
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-0.8545
PM7_Electrophilicity_ev	4.30682796957285
OPENEYE_Name	(~{Z})-dimethylamino-[5-[4-(methylamino)benzoyl]oxy-2,4-dinitro-phenoxy]imino-oxido-ammonium
SMILES	c1cc(ccc1C(=O)Oc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N(C)C)[O-])NC
Canonical_SMILES	CNc1ccc(cc1)C(=O)Oc1cc(O/N=[N](/N(C)C)O)c(cc1[N](=O)O)[N](=O)O
InChI	1/C16H16N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3
InChI_3D	1S/C16H19N6O8/c1-17-11-6-4-10(5-7-11)16(23)29-14-9-15(30-18-22(28)19(2)3)13(21(26)27)8-12(14)20(24)25/h4-9,17H,1-3H3,(H,18,28)(H,24,25)(H,26,27)
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,18,17,19,20,21,22,26,23,27,24,28,25,29,30/E:(2,3)(4,5)(6,7)(24,25)(26,27)/CRV:20.5,21.5,22.5/rA:46nCCCCCCCCCCCCCCCCNNNN+N+N+O-O-O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s5;d6s9;s6d10;s7;;;;;s8s14;s15s16;s9;s10;w17s19;s20;s21;s22;d13;d20;d21;s11s13;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-4.0013,0;-.0038,-3.0039,0;;0,2.0104,0;1.7314,-3.0013,0;.8659,-4.5052,0;.866,-2.5,0;-.0082,-4.009,0;0,-1,0;-.866,3.5104,0;-3.4738,-3.014,0;-4.3376,-4.5153,0;-1.7403,-4.0115,0;0,3.0104,0;-3.4723,-4.014,0;2.5967,-2.5,0;.8703,-5.5051,0;-2.6056,-4.5128,0;2.5952,-1.5,0;1.7385,-6.0013,0;-2.6041,-5.5128,0;-.866,-1.5,0;3.4634,-2.9988,0;.0065,-6.009,0;.866,-1.5,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-4.25,0;-.4364,-2.7532,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9738,-3.0147,0;-2.9738,-3.0133,0;-3.4745,-2.514,0;-4.5883,-4.0826,0;-4.087,-4.9479,0;-4.7703,-4.7659,0;.433,3.2604,0;
Duplicates	ChEBI195533_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195533_t0.sdf