CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50231_p7 (14364)

Formula C₁₁H₁₈N₄O₄

MW 270.29

InChIKey YLGQIXNQPPIMQK-GNWBIZBUNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -1.7449

PSA 101.22

MR 80.5438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.31519

PM7_Total_Energy_ev -3503.34637

PM7_Electronic_Energy_ev -22577.45093

PM7_Dipole_Debye 6.2375

PM7_Point_Group C2

PM7_HOMO_Energy_ev -17.112

PM7_LUMO_Energy_ev -7.981

PM7_COSMO_Area_square_ang 295.1

PM7_COSMO_Volue_cubic_ang 316.74

PM7_Electron_Affinity_ev 7.981

PM7_Ionization_Energy_ev 17.112

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -12.5465

PM7_Electronigativity_ev 12.5465

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 17.239586272040302

OPENEYE_Name 4-[3-(3,5-dioxopiperazin-1-ium-1-yl)propyl]piperazin-4-ium-2,6-dione

SMILES C1(=O)C[NH+](CC(=O)N1)CCC[NH+]2CC(=O)NC(=O)C2

Canonical_SMILES O=C1NC(=O)C[NH+](C1)CCC[NH+]1CC(=O)NC(=O)C1

InChI 1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/p+2/fC11H18N4O4/h12-15H/q+2

InChI_3D 1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/p+2

AuxInfo 1/1/N:9,10,11,5,6,7,8,1,2,3,4,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/gE:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;1.7348,0,0;-1.8086,7.2316,0;-3.5434,7.2316,0;0,1.0051,0;1.7348,1.0051,0;-1.8086,6.2265,0;-3.5434,6.2265,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;-2.676,7.7292,0;.8674,1.5126,0;-2.676,5.719,0;-.8653,-.5012,0;2.6001,-.5012,0;-.9433,7.7328,0;-4.4088,7.7328,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3164,6.3143,0;-1.6358,5.7573,0;-3.7163,5.7573,0;-4.0357,6.3143,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;.8674,-.9976,0;-2.676,8.2292,0;1.1895,1.895,0;-2.9982,5.3366,0;

Duplicates ChEBI50231_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.sdf

Formula	C₁₁H₁₈N₄O₄
MW	270.29
InChIKey	YLGQIXNQPPIMQK-GNWBIZBUNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-1.7449
PSA	101.22
MR	80.5438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.31519
PM7_Total_Energy_ev	-3503.34637
PM7_Electronic_Energy_ev	-22577.45093
PM7_Dipole_Debye	6.2375
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-17.112
PM7_LUMO_Energy_ev	-7.981
PM7_COSMO_Area_square_ang	295.1
PM7_COSMO_Volue_cubic_ang	316.74
PM7_Electron_Affinity_ev	7.981
PM7_Ionization_Energy_ev	17.112
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-12.5465
PM7_Electronigativity_ev	12.5465
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	17.239586272040302
OPENEYE_Name	4-[3-(3,5-dioxopiperazin-1-ium-1-yl)propyl]piperazin-4-ium-2,6-dione
SMILES	C1(=O)C[NH+](CC(=O)N1)CCC[NH+]2CC(=O)NC(=O)C2
Canonical_SMILES	O=C1NC(=O)C[NH+](C1)CCC[NH+]1CC(=O)NC(=O)C1
InChI	1/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/p+2/fC11H18N4O4/h12-15H/q+2
InChI_3D	1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)/p+2
AuxInfo	1/1/N:9,10,11,5,6,7,8,1,2,3,4,12,13,14,15,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17,18,19)/gE:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;1.7348,0,0;-1.8086,7.2316,0;-3.5434,7.2316,0;0,1.0051,0;1.7348,1.0051,0;-1.8086,6.2265,0;-3.5434,6.2265,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;-2.676,7.7292,0;.8674,1.5126,0;-2.676,5.719,0;-.8653,-.5012,0;2.6001,-.5012,0;-.9433,7.7328,0;-4.4088,7.7328,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3164,6.3143,0;-1.6358,5.7573,0;-3.7163,5.7573,0;-4.0357,6.3143,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;.8674,-.9976,0;-2.676,8.2292,0;1.1895,1.895,0;-2.9982,5.3366,0;
Duplicates	ChEBI50231_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50231_p7.sdf