CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15098_s0_p0_t1 (12236)

Formula C₁₁H₂₀N₄O₄

MW 272.3

InChIKey GAZGHCHCYRSPIV-RGXGUYDPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.6823

PSA 100.44

MR 74.9882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 307.01007

PM7_Total_Energy_ev -3527.41442

PM7_Electronic_Energy_ev -24590.94308

PM7_Dipole_Debye 9.92304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.332

PM7_LUMO_Energy_ev -8.265

PM7_COSMO_Area_square_ang 287.97

PM7_COSMO_Volue_cubic_ang 324.87

PM7_Electron_Affinity_ev 8.265

PM7_Ionization_Energy_ev 16.332

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -12.2985

PM7_Electronigativity_ev 12.2985

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 18.74960979918185

OPENEYE_Name (2~{S})-1-(2-methyl-4-nitro-1~{H}-imidazol-3-ium-3-yl)-3-morpholin-4-ium-4-yl-propan-2-ol

SMILES c1c([n+](c([nH]1)C)CC(C[NH+]2CCOCC2)O)N(=O)=O

Canonical_SMILES O[C@H](Cn1c(C)[nH]cc1N(=O)=O)C[NH+]1CCOCC1

InChI 1/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/p+2/fC11H20N4O4/h12-13H/q+2

InChI_3D 1S/C11H19N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,12,16H,2-5,7-8H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/5/N:8,4,5,6,7,1,10,9,3,11,2,12,15,13,14,19,16,17,18/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCCCCNN+NN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;;;s9s10;s1s3;s2d3s9;s2;s4s5s10;d14;d14;s6s7;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s15;s19;/rC:4.5215,-5.6442,0;3.6761,-5.1099,0;4.9194,-4.072,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4526,-3.2259,0;3.2752,-3.3725,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.2902,-5.0024,0;3.9172,-4.1392,0;2.7482,-5.4826,0;.8675,-.4975,0;2.6069,-6.4725,0;1.9615,-4.8653,0;.8675,1.5129,0;1.8665,-3.2479,0;4.5544,-6.1431,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.0296,-2.9594,0;5.8756,-3.4925,0;5.7192,-2.8029,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;5.7749,-5.1252,0;.5465,-.8808,0;1.9528,-3.7404,0;

Duplicates DB15098_s0_p0_t1;DB15098_s0_p7_t0;DB15098_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.sdf

Formula	C₁₁H₂₀N₄O₄
MW	272.3
InChIKey	GAZGHCHCYRSPIV-RGXGUYDPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.6823
PSA	100.44
MR	74.9882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	307.01007
PM7_Total_Energy_ev	-3527.41442
PM7_Electronic_Energy_ev	-24590.94308
PM7_Dipole_Debye	9.92304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.332
PM7_LUMO_Energy_ev	-8.265
PM7_COSMO_Area_square_ang	287.97
PM7_COSMO_Volue_cubic_ang	324.87
PM7_Electron_Affinity_ev	8.265
PM7_Ionization_Energy_ev	16.332
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-12.2985
PM7_Electronigativity_ev	12.2985
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	18.74960979918185
OPENEYE_Name	(2~{S})-1-(2-methyl-4-nitro-1~{H}-imidazol-3-ium-3-yl)-3-morpholin-4-ium-4-yl-propan-2-ol
SMILES	c1c([n+](c([nH]1)C)CC(C[NH+]2CCOCC2)O)N(=O)=O
Canonical_SMILES	O[C@H](Cn1c(C)[nH]cc1N(=O)=O)C[NH+]1CCOCC1
InChI	1/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3/p+2/fC11H20N4O4/h12-13H/q+2
InChI_3D	1S/C11H19N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,12,16H,2-5,7-8H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/5/N:8,4,5,6,7,1,10,9,3,11,2,12,15,13,14,19,16,17,18/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:15.5/rA:39cCCCCCCCCCCCNN+NN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;;;s9s10;s1s3;s2d3s9;s2;s4s5s10;d14;d14;s6s7;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s15;s19;/rC:4.5215,-5.6442,0;3.6761,-5.1099,0;4.9194,-4.072,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.4526,-3.2259,0;3.2752,-3.3725,0;1.9911,-1.8392,0;2.6331,-2.6058,0;5.2902,-5.0024,0;3.9172,-4.1392,0;2.7482,-5.4826,0;.8675,-.4975,0;2.6069,-6.4725,0;1.9615,-4.8653,0;.8675,1.5129,0;1.8665,-3.2479,0;4.5544,-6.1431,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.0296,-2.9594,0;5.8756,-3.4925,0;5.7192,-2.8029,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;5.7749,-5.1252,0;.5465,-.8808,0;1.9528,-3.7404,0;
Duplicates	DB15098_s0_p0_t1;DB15098_s0_p7_t0;DB15098_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t1.sdf