CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183684_s0_t0 (98468)

Formula C₁₁H₁₆N₄O₄

MW 268.27

InChIKey KXFIZCLANBNOOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP 1.1444

PSA 99.92

MR 71.7047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.59064

PM7_Total_Energy_ev -3488.38306

PM7_Electronic_Energy_ev -23614.8876

PM7_Dipole_Debye 4.54237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 280.28

PM7_COSMO_Volue_cubic_ang 310.62

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.799100386986751

OPENEYE_Name [(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-(1-methyl-5-nitro-pyrazol-1-ium-2-id-4-yl)methanone

SMILES c1c(c([n+]([n-]1)C)[N+](=O)[O-])C(=O)N2CC(OC(C2)C)C

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c[nH]n(c1[N](=O)O)C

InChI 1/C11H16N4O4/c1-7-5-14(6-8(2)19-7)11(16)9-4-12-13(3)10(9)15(17)18/h4,7-8H,5-6H2,1-3H3

InChI_3D 1S/C11H18N4O4/c1-7-5-14(6-8(2)19-7)11(16)9-4-12-13(3)10(9)15(17)18/h4,7-8,12H,5-6H2,1-3H3,(H,17,18)/t7-,8+

AuxInfo 1/0/N:9,10,11,1,5,6,7,8,2,3,4,12,13,14,15,17,16,18,19/E:(1,2)(5,6)(7,8)(17,18)/CRV:13.5,15.5/rA:35cCCCCCCCCCCCN-N+NN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;s5;s6;s7;s8;;s1;d3s11s12;s4s5s6;s3;s15;d4;d15;s7s8;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:2.6475,-1.592,0;1.7335,-1.9975,0;1.8395,-2.9934,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;3.2256,-4.1163,0;3.3205,-2.3322,0;2.819,-3.2027,0;.8675,-.4975,0;1.0964,-3.6626,0;1.3045,-4.6407,0;.0015,-1.9975,0;.1454,-3.3537,0;.8675,1.5129,0;2.7507,-1.1027,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.6824,-3.9129,0;2.7688,-4.3196,0;3.429,-4.5731,0;

Duplicates ChEBI183684_s0_t0;ChEBI183684_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.sdf

Formula	C₁₁H₁₆N₄O₄
MW	268.27
InChIKey	KXFIZCLANBNOOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	1.1444
PSA	99.92
MR	71.7047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.59064
PM7_Total_Energy_ev	-3488.38306
PM7_Electronic_Energy_ev	-23614.8876
PM7_Dipole_Debye	4.54237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	280.28
PM7_COSMO_Volue_cubic_ang	310.62
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.799100386986751
OPENEYE_Name	[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-(1-methyl-5-nitro-pyrazol-1-ium-2-id-4-yl)methanone
SMILES	c1c(c([n+]([n-]1)C)[N+](=O)[O-])C(=O)N2CC(OC(C2)C)C
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c[nH]n(c1[N](=O)O)C
InChI	1/C11H16N4O4/c1-7-5-14(6-8(2)19-7)11(16)9-4-12-13(3)10(9)15(17)18/h4,7-8H,5-6H2,1-3H3
InChI_3D	1S/C11H18N4O4/c1-7-5-14(6-8(2)19-7)11(16)9-4-12-13(3)10(9)15(17)18/h4,7-8,12H,5-6H2,1-3H3,(H,17,18)/t7-,8+
AuxInfo	1/0/N:9,10,11,1,5,6,7,8,2,3,4,12,13,14,15,17,16,18,19/E:(1,2)(5,6)(7,8)(17,18)/CRV:13.5,15.5/rA:35cCCCCCCCCCCCN-N+NN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;s5;s6;s7;s8;;s1;d3s11s12;s4s5s6;s3;s15;d4;d15;s7s8;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:2.6475,-1.592,0;1.7335,-1.9975,0;1.8395,-2.9934,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3457,1.9435,0;2.34,2.6473,0;3.2256,-4.1163,0;3.3205,-2.3322,0;2.819,-3.2027,0;.8675,-.4975,0;1.0964,-3.6626,0;1.3045,-4.6407,0;.0015,-1.9975,0;.1454,-3.3537,0;.8675,1.5129,0;2.7507,-1.1027,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;2.2272,.9174,0;.1235,2.1164,0;-.8149,1.7707,0;-.5186,2.4127,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.6824,-3.9129,0;2.7688,-4.3196,0;3.429,-4.5731,0;
Duplicates	ChEBI183684_s0_t0;ChEBI183684_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183684_s0_t0.sdf