CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32136_p0 (10064)

Formula C₂₂H₃₄N₄O₁₀

MW 514.53

InChIKey OCOKWVBYZHBHLU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.43

logP -0.387

PSA 152.3

MR 137.202

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.37579

PM7_Total_Energy_ev -6859.82796

PM7_Electronic_Energy_ev -57031.43875

PM7_Dipole_Debye 4.0017

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 547.92

PM7_COSMO_Volue_cubic_ang 601.37

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 9.864

PM7_Global_Hardness_ev 4.932

PM7_Global_Softness_ev 0.20275750202757503

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -1.233

PM7_Electrophilicity_ev 2.856332522303325

OPENEYE_Name [4-[2-[4-(isobutoxycarbonyloxymethyl)-3,5-dioxo-piperazin-1-yl]ethyl]-2,6-dioxo-piperazin-1-yl]methyl isobutyl carbonate

SMILES C1(=O)CN(CC(=O)N1COC(=O)OCC(C)C)CCN2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C

Canonical_SMILES CC(COC(=O)OCN1C(=O)CN(CC1=O)CCN1CC(=O)N(C(=O)C1)COC(=O)OCC(C)C)C

InChI 1/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

InChI_3D 1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,15,16,7,8,9,10,17,18,19,20,21,22,1,2,3,4,5,6,25,26,23,24,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34)(35,36)/rA:70nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;;;;;;s15;;;;;s11s12s17;s13s14s18;s1s2s19;s3s4s20;s7s8s15;s9s10s16;d1;d2;d3;d4;d5;d6;s5s17;s6s18;s5s19;s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;1.7348,0,0;1.7348,6.0252,0;0,6.0252,0;1.7334,-2.9976,0;.0014,9.0228,0;0,1.0051,0;1.7348,1.0051,0;1.7348,5.0201,0;0,5.0201,0;-.4986,-4.1316,0;.5014,-5.8636,0;-2.2307,10.1568,0;-2.5967,11.5228,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-4.4976,0;-.8647,10.5228,0;.8674,-1.4976,0;.8674,7.5228,0;.0014,-4.9976,0;-1.7307,11.0228,0;.8674,-.4976,0;.8674,6.5228,0;.8674,1.5126,0;.8674,4.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,6.5264,0;-.8653,6.5264,0;2.5994,-2.4976,0;-.8647,8.5228,0;1.7334,-3.9976,0;.0014,10.0228,0;.8674,-2.4976,0;.8674,8.5228,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,5.1079,0;1.9076,4.5509,0;-.1728,4.5509,0;-.4922,5.1079,0;-.0656,-3.8816,0;-.9316,-4.3816,0;-.7486,-3.6986,0;.0684,-6.1136,0;.9344,-5.6136,0;.7514,-6.2966,0;-1.7977,9.9068,0;-2.6637,10.4068,0;-2.4807,9.7238,0;-2.8467,11.0898,0;-2.3467,11.9558,0;-3.0297,11.7728,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.1174,-4.9306,0;.6174,-4.0646,0;-.6147,10.9558,0;-1.1147,10.0898,0;1.3674,-1.4976,0;.3674,-1.4976,0;.3674,7.5228,0;1.3674,7.5228,0;-.4316,-5.2476,0;-1.4807,11.4558,0;

Duplicates ChEBI32136_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.sdf

Formula	C₂₂H₃₄N₄O₁₀
MW	514.53
InChIKey	OCOKWVBYZHBHLU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.43
logP	-0.387
PSA	152.3
MR	137.202
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.37579
PM7_Total_Energy_ev	-6859.82796
PM7_Electronic_Energy_ev	-57031.43875
PM7_Dipole_Debye	4.0017
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	547.92
PM7_COSMO_Volue_cubic_ang	601.37
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	9.864
PM7_Global_Hardness_ev	4.932
PM7_Global_Softness_ev	0.20275750202757503
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-1.233
PM7_Electrophilicity_ev	2.856332522303325
OPENEYE_Name	[4-[2-[4-(isobutoxycarbonyloxymethyl)-3,5-dioxo-piperazin-1-yl]ethyl]-2,6-dioxo-piperazin-1-yl]methyl isobutyl carbonate
SMILES	C1(=O)CN(CC(=O)N1COC(=O)OCC(C)C)CCN2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C
Canonical_SMILES	CC(COC(=O)OCN1C(=O)CN(CC1=O)CCN1CC(=O)N(C(=O)C1)COC(=O)OCC(C)C)C
InChI	1/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
InChI_3D	1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,15,16,7,8,9,10,17,18,19,20,21,22,1,2,3,4,5,6,25,26,23,24,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34)(35,36)/rA:70nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;;;;;;s15;;;;;s11s12s17;s13s14s18;s1s2s19;s3s4s20;s7s8s15;s9s10s16;d1;d2;d3;d4;d5;d6;s5s17;s6s18;s5s19;s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;1.7348,0,0;1.7348,6.0252,0;0,6.0252,0;1.7334,-2.9976,0;.0014,9.0228,0;0,1.0051,0;1.7348,1.0051,0;1.7348,5.0201,0;0,5.0201,0;-.4986,-4.1316,0;.5014,-5.8636,0;-2.2307,10.1568,0;-2.5967,11.5228,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-4.4976,0;-.8647,10.5228,0;.8674,-1.4976,0;.8674,7.5228,0;.0014,-4.9976,0;-1.7307,11.0228,0;.8674,-.4976,0;.8674,6.5228,0;.8674,1.5126,0;.8674,4.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;2.6001,6.5264,0;-.8653,6.5264,0;2.5994,-2.4976,0;-.8647,8.5228,0;1.7334,-3.9976,0;.0014,10.0228,0;.8674,-2.4976,0;.8674,8.5228,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,5.1079,0;1.9076,4.5509,0;-.1728,4.5509,0;-.4922,5.1079,0;-.0656,-3.8816,0;-.9316,-4.3816,0;-.7486,-3.6986,0;.0684,-6.1136,0;.9344,-5.6136,0;.7514,-6.2966,0;-1.7977,9.9068,0;-2.6637,10.4068,0;-2.4807,9.7238,0;-2.8467,11.0898,0;-2.3467,11.9558,0;-3.0297,11.7728,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.1174,-4.9306,0;.6174,-4.0646,0;-.6147,10.9558,0;-1.1147,10.0898,0;1.3674,-1.4976,0;.3674,-1.4976,0;.3674,7.5228,0;1.3674,7.5228,0;-.4316,-5.2476,0;-1.4807,11.4558,0;
Duplicates	ChEBI32136_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p0.sdf