CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26789_p0_t1 (7541)

Formula C₁₉H₃₇N₈O₈

MW 505.55

InChIKey NRAUADCLPJTGSF-DFYHPHMLNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 16

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.86

logP -5.3979

PSA 283.63

MR 131.398

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.49823

PM7_Total_Energy_ev -6661.34849

PM7_Electronic_Energy_ev -63065.67379

PM7_Dipole_Debye 58.3829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.261

PM7_LUMO_Energy_ev -8.087

PM7_COSMO_Area_square_ang 495.55

PM7_COSMO_Volue_cubic_ang 581.33

PM7_Electron_Affinity_ev 8.087

PM7_Ionization_Energy_ev 15.261

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -11.674

PM7_Electronigativity_ev 11.674

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 18.99669305826596

OPENEYE_Name [(4~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[(3~{a}~{S},7~{R},7~{a}~{S})-7-hydroxy-4-oxo-1,3~{a},5,6,7,7~{a}-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]-4-azaniumyl-6-oxo-hexyl]ammonium

SMILES C1(=O)C2C(C(CN1)O)NC(=[NH+]2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCC[NH3+])[NH3+]

Canonical_SMILES OC[C@H]1O[C@@H](NC2=[NH][C@H]3[C@H](N2)[C@H](O)CNC3=O)[C@@H]([C@@H]([C@H]1OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+]

InChI 1/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/fC19H37N8O8/h20-21,23-27H,22H2/q+3

InChI_3D 1S/C19H35N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,25-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)/p+2/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1

AuxInfo 1/1/N:16,17,18,14,5,15,19,9,12,3,7,6,8,10,11,1,13,4,2,26,27,23,20,25,21,22,24,34,32,29,33,28,30,31,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCNNN+NNNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s5s7;s8;s10;s11;s8;s3;s12;;s16;s16;s14s17;s1s5;s2s7;d2s6;s4;s2s13;s3s8;s18;s19;d1;d3;d4;s12s13;s9;s10;s15;s4s11;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;/rC:.868,-1.5037,0;3.2858,-.5036,0;6.3046,-2.0171,0;8.9266,3.2016,0;;1.736,-1.0071,0;1.736,0,0;5.9295,.3645,0;.868,.5079,0;6.8689,.7074,0;7.0473,1.6914,0;6.2785,2.339,0;5.1607,1.0121,0;6.8046,-2.8831,0;5.4124,3.8596,0;8.3047,-5.4812,0;7.8046,-4.6151,0;8.8047,-6.3472,0;7.3046,-3.7491,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;9.4291,4.0661,0;4.2858,-.5035,0;6.8045,-1.1511,0;9.3047,-7.2132,0;6.4386,-4.2492,0;.8674,-2.5037,0;5.3046,-2.0171,0;9.4241,2.3341,0;5.3313,2.0026,0;-.2595,1.8463,0;8.6189,.7024,0;4.9174,4.7286,0;7.9266,3.2044,0;-.4922,-.0878,0;-.1728,.4692,0;1.7873,-1.5045,0;1.3023,-.2487,0;5.5462,.0434,0;1.1901,.8903,0;6.9552,.2149,0;7.5165,1.5186,0;6.6627,2.6589,0;4.6905,1.1821,0;6.3716,-3.1331,0;7.2376,-2.6331,0;4.9779,3.6122,0;5.8468,4.1071,0;7.8717,-5.7312,0;8.7377,-5.2311,0;8.2376,-4.3651,0;7.3716,-4.8652,0;8.3717,-6.5972,0;9.2377,-6.0972,0;7.7376,-3.4991,0;-.4327,-1.2564,0;2.8483,.7865,0;2.8483,-1.7939,0;9.9291,4.0647,0;9.1804,4.4999,0;4.5358,-.9365,0;7.3045,-1.1511,0;8.8717,-7.4632,0;9.7377,-6.9632,0;9.5547,-7.6462,0;6.1886,-3.8161,0;6.6886,-4.6822,0;6.0056,-4.4992,0;-.0894,2.3165,0;8.8676,.2687,0;4.4174,4.7315,0;

Duplicates ChEBI26789_p0_t1;ChEBI26789_p7_t0;ChEBI26789_p7_t1;ChEBI60821_p0_t1;ChEBI60821_p7_t0;ChEBI60821_p7_t1;ChEBI60822_t0;ChEBI60822_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.sdf

Formula	C₁₉H₃₇N₈O₈
MW	505.55
InChIKey	NRAUADCLPJTGSF-DFYHPHMLNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	16
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.86
logP	-5.3979
PSA	283.63
MR	131.398
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.49823
PM7_Total_Energy_ev	-6661.34849
PM7_Electronic_Energy_ev	-63065.67379
PM7_Dipole_Debye	58.3829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.261
PM7_LUMO_Energy_ev	-8.087
PM7_COSMO_Area_square_ang	495.55
PM7_COSMO_Volue_cubic_ang	581.33
PM7_Electron_Affinity_ev	8.087
PM7_Ionization_Energy_ev	15.261
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-11.674
PM7_Electronigativity_ev	11.674
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	18.99669305826596
OPENEYE_Name	[(4~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[(3~{a}~{S},7~{R},7~{a}~{S})-7-hydroxy-4-oxo-1,3~{a},5,6,7,7~{a}-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]amino]-4-azaniumyl-6-oxo-hexyl]ammonium
SMILES	C1(=O)C2C(C(CN1)O)NC(=[NH+]2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCC[NH3+])[NH3+]
Canonical_SMILES	OC[C@H]1O[C@@H](NC2=[NH][C@H]3[C@H](N2)[C@H](O)CNC3=O)[C@@H]([C@@H]([C@H]1OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+]
InChI	1/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/fC19H37N8O8/h20-21,23-27H,22H2/q+3
InChI_3D	1S/C19H35N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,25-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)/p+2/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1
AuxInfo	1/1/N:16,17,18,14,5,15,19,9,12,3,7,6,8,10,11,1,13,4,2,26,27,23,20,25,21,22,24,34,32,29,33,28,30,31,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCNNN+NNNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;s5s7;s8;s10;s11;s8;s3;s12;;s16;s16;s14s17;s1s5;s2s7;d2s6;s4;s2s13;s3s8;s18;s19;d1;d3;d4;s12s13;s9;s10;s15;s4s11;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;/rC:.868,-1.5037,0;3.2858,-.5036,0;6.3046,-2.0171,0;8.9266,3.2016,0;;1.736,-1.0071,0;1.736,0,0;5.9295,.3645,0;.868,.5079,0;6.8689,.7074,0;7.0473,1.6914,0;6.2785,2.339,0;5.1607,1.0121,0;6.8046,-2.8831,0;5.4124,3.8596,0;8.3047,-5.4812,0;7.8046,-4.6151,0;8.8047,-6.3472,0;7.3046,-3.7491,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;9.4291,4.0661,0;4.2858,-.5035,0;6.8045,-1.1511,0;9.3047,-7.2132,0;6.4386,-4.2492,0;.8674,-2.5037,0;5.3046,-2.0171,0;9.4241,2.3341,0;5.3313,2.0026,0;-.2595,1.8463,0;8.6189,.7024,0;4.9174,4.7286,0;7.9266,3.2044,0;-.4922,-.0878,0;-.1728,.4692,0;1.7873,-1.5045,0;1.3023,-.2487,0;5.5462,.0434,0;1.1901,.8903,0;6.9552,.2149,0;7.5165,1.5186,0;6.6627,2.6589,0;4.6905,1.1821,0;6.3716,-3.1331,0;7.2376,-2.6331,0;4.9779,3.6122,0;5.8468,4.1071,0;7.8717,-5.7312,0;8.7377,-5.2311,0;8.2376,-4.3651,0;7.3716,-4.8652,0;8.3717,-6.5972,0;9.2377,-6.0972,0;7.7376,-3.4991,0;-.4327,-1.2564,0;2.8483,.7865,0;2.8483,-1.7939,0;9.9291,4.0647,0;9.1804,4.4999,0;4.5358,-.9365,0;7.3045,-1.1511,0;8.8717,-7.4632,0;9.7377,-6.9632,0;9.5547,-7.6462,0;6.1886,-3.8161,0;6.6886,-4.6822,0;6.0056,-4.4992,0;-.0894,2.3165,0;8.8676,.2687,0;4.4174,4.7315,0;
Duplicates	ChEBI26789_p0_t1;ChEBI26789_p7_t0;ChEBI26789_p7_t1;ChEBI60821_p0_t1;ChEBI60821_p7_t0;ChEBI60821_p7_t1;ChEBI60822_t0;ChEBI60822_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26789_p0_t1.sdf