CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32136_p7 (10065)

Formula C₂₂H₃₅N₄O₁₀

MW 515.54

InChIKey OCOKWVBYZHBHLU-DXVDFDOJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 15

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 2

XLogP3 0

XLogP 0.43

logP -0.1728

PSA 153.5

MR 138.165

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.43022

PM7_Total_Energy_ev -6865.90904

PM7_Electronic_Energy_ev -57454.95665

PM7_Dipole_Debye 9.86124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.597

PM7_LUMO_Energy_ev -5.081

PM7_COSMO_Area_square_ang 550.48

PM7_COSMO_Volue_cubic_ang 606.62

PM7_Electron_Affinity_ev 5.081

PM7_Ionization_Energy_ev 12.597

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -8.839

PM7_Electronigativity_ev 8.839

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 10.394880388504523

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

SMILES C1(=O)CN(CC(=O)N1COC(=O)OCC(C)C)CC[NH+]2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C

Canonical_SMILES CC(COC(=O)OCN1C(=O)CN(CC1=O)CC[NH+]1CC(=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/p+1/fC22H35N4O10/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:13,14,11,12,16,15,9,10,7,8,18,17,20,19,22,21,3,4,1,2,6,5,26,25,24,23,29,30,27,28,32,31,34,33,36,35/E:(1,2)(3,4)(7,8)(9,10)(17,18)(19,20)(27,28)(29,30)/rA:71nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;1.7348,0,0;2.5053,5.8606,0;1.1785,6.9783,0;1.7334,-2.9976,0;4.4355,8.1541,0;0,1.0051,0;1.7348,1.0051,0;1.8578,5.0919,0;.531,6.2096,0;-.4986,-4.1316,0;.5014,-5.8636,0;7.2242,9.5523,0;8.0332,8.3922,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-4.4976,0;6.0642,8.7433,0;.8674,-1.4976,0;2.8068,7.5648,0;.0014,-4.9976,0;7.0487,8.5678,0;.8674,-.4976,0;2.1625,6.8,0;.8674,1.5126,0;.8674,5.2626,0;-.8653,-.5012,0;2.6001,-.5012,0;3.49,5.6864,0;.8396,7.9191,0;2.5994,-2.4976,0;4.7757,7.2137,0;1.7334,-3.9976,0;5.0798,8.9189,0;.8674,-2.4976,0;3.451,8.3296,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2908,4.8419,0;1.6877,4.6217,0;.0965,5.9621,0;.2111,6.5938,0;-.0656,-3.8816,0;-.9316,-4.3816,0;-.7486,-3.6986,0;.0684,-6.1136,0;.9344,-5.6136,0;.7514,-6.2966,0;6.732,9.64,0;7.7165,9.4645,0;7.312,10.0445,0;8.1209,8.8845,0;7.9454,7.9,0;8.5254,8.3045,0;.3674,2.5126,0;1.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.1174,-4.9306,0;.6174,-4.0646,0;6.152,9.2356,0;5.9765,8.2511,0;1.3674,-1.4976,0;.3674,-1.4976,0;3.1892,7.2427,0;2.4244,7.8869,0;-.4316,-5.2476,0;6.9609,8.0756,0;.3747,5.1777,0;

Duplicates ChEBI32136_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.sdf

Formula	C₂₂H₃₅N₄O₁₀
MW	515.54
InChIKey	OCOKWVBYZHBHLU-DXVDFDOJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	15
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	2
XLogP3	0
XLogP	0.43
logP	-0.1728
PSA	153.5
MR	138.165
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.43022
PM7_Total_Energy_ev	-6865.90904
PM7_Electronic_Energy_ev	-57454.95665
PM7_Dipole_Debye	9.86124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.597
PM7_LUMO_Energy_ev	-5.081
PM7_COSMO_Area_square_ang	550.48
PM7_COSMO_Volue_cubic_ang	606.62
PM7_Electron_Affinity_ev	5.081
PM7_Ionization_Energy_ev	12.597
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-8.839
PM7_Electronigativity_ev	8.839
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	10.394880388504523
OPENEYE_Name	[4-[2-[4-(isobutoxycarbonyloxymethyl)-3,5-dioxo-piperazin-1-ium-1-yl]ethyl]-2,6-dioxo-piperazin-1-yl]methyl isobutyl carbonate
SMILES	C1(=O)CN(CC(=O)N1COC(=O)OCC(C)C)CC[NH+]2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C
Canonical_SMILES	CC(COC(=O)OCN1C(=O)CN(CC1=O)CC[NH+]1CC(=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/p+1/fC22H35N4O10/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:13,14,11,12,16,15,9,10,7,8,18,17,20,19,22,21,3,4,1,2,6,5,26,25,24,23,29,30,27,28,32,31,34,33,36,35/E:(1,2)(3,4)(7,8)(9,10)(17,18)(19,20)(27,28)(29,30)/rA:71nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;1.7348,0,0;2.5053,5.8606,0;1.1785,6.9783,0;1.7334,-2.9976,0;4.4355,8.1541,0;0,1.0051,0;1.7348,1.0051,0;1.8578,5.0919,0;.531,6.2096,0;-.4986,-4.1316,0;.5014,-5.8636,0;7.2242,9.5523,0;8.0332,8.3922,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-4.4976,0;6.0642,8.7433,0;.8674,-1.4976,0;2.8068,7.5648,0;.0014,-4.9976,0;7.0487,8.5678,0;.8674,-.4976,0;2.1625,6.8,0;.8674,1.5126,0;.8674,5.2626,0;-.8653,-.5012,0;2.6001,-.5012,0;3.49,5.6864,0;.8396,7.9191,0;2.5994,-2.4976,0;4.7757,7.2137,0;1.7334,-3.9976,0;5.0798,8.9189,0;.8674,-2.4976,0;3.451,8.3296,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2908,4.8419,0;1.6877,4.6217,0;.0965,5.9621,0;.2111,6.5938,0;-.0656,-3.8816,0;-.9316,-4.3816,0;-.7486,-3.6986,0;.0684,-6.1136,0;.9344,-5.6136,0;.7514,-6.2966,0;6.732,9.64,0;7.7165,9.4645,0;7.312,10.0445,0;8.1209,8.8845,0;7.9454,7.9,0;8.5254,8.3045,0;.3674,2.5126,0;1.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.1174,-4.9306,0;.6174,-4.0646,0;6.152,9.2356,0;5.9765,8.2511,0;1.3674,-1.4976,0;.3674,-1.4976,0;3.1892,7.2427,0;2.4244,7.8869,0;-.4316,-5.2476,0;6.9609,8.0756,0;.3747,5.1777,0;
Duplicates	ChEBI32136_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32136_p7.sdf