CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4454_s0_p7 (1761)

Formula C₂₀H₄₀N₃O₁₃

MW 530.55

InChIKey GRRNUXAQVGOGFE-GBVZEXNONA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.19

logP -9.7304

PSA 279.88

MR 116.545

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.46266

PM7_Total_Energy_ev -7367.85338

PM7_Electronic_Energy_ev -73388.38907

PM7_Dipole_Debye 26.21452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.628

PM7_LUMO_Energy_ev -8.076

PM7_COSMO_Area_square_ang 485.28

PM7_COSMO_Volue_cubic_ang 602.72

PM7_Electron_Affinity_ev 8.076

PM7_Ionization_Energy_ev 16.628

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -12.352

PM7_Electronigativity_ev 12.352

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 17.840493919550983

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{R},5~{S})-3-[(2~{R},3'~{R},3~{a}~{S},4~{R},4'~{S},5'~{S},6~{S},6'~{S},7~{R},7~{a}~{R})-6'-[(1~{R})-1-azaniumyl-2-hydroxy-ethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-4-yl]oxy-5-azaniumyl-2,4-dihydroxy-cyclohexyl]-methyl-ammonium

SMILES C1C(C(C(C(C1[NH2+]C)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)[NH3+])O)O)O)O)[NH3+]

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@@H]([C@@H]1O)O[C@]1(O2)O[C@@H]([C@@H](CO)[NH3+])[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/fC20H40N3O13/h21-23H/q+3

InChI_3D 1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6+,7-,8-,9+,10+,11+,12-,13-,14-,15-,16+,17-,18+,19+,20+/m0/s1

AuxInfo 1/1/N:17,1,19,18,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,34,28,29,30,32,31,33,26,36,27,24,25/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;;s6s7;s9;s9;s8;s11;s5;s12;;s13;;s14s19;s2;s20;s3s17;s4s16;s5s16;s13s15;s14s16;s6;s7;s8;s9;s11;s12;s18;s19;s10s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s21;s22;s23;/rC:-2.7151,-5.1106,0;-3.577,-4.6036,0;-1.8422,-4.6227,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.566,-3.5985,0;-1.8311,-3.6176,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.6929,-3.1004,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;-.9352,-7.2189,0;-7.0283,.2412,0;.7869,-2.4121,0;1.1337,-1.4741,0;-4.1905,-6.2425,0;2.0716,-1.8209,0;-1.265,-6.2748,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-5.2921,-3.8867,0;-1.475,-2.6831,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;.4401,-3.35,0;-3.8056,-1.7496,0;-2.3983,-5.4975,0;-3.0403,-5.4904,0;-4.0686,-4.5118,0;-1.3487,-4.5418,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.7336,-3.1274,0;-1.3398,-3.7108,0;-4.108,1.4243,0;-.0296,1.0418,0;-2.3666,-2.7216,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;-.4632,-7.054,0;-1.4072,-7.3838,0;-.7703,-7.6909,0;-6.9432,-.2515,0;-7.1135,.7339,0;.3179,-2.2386,0;1.2558,-2.5855,0;1.3071,-1.0051,0;-3.7223,-6.4178,0;-4.6588,-6.0673,0;1.8982,-2.2899,0;2.245,-1.352,0;-.793,-6.1099,0;-5.61,-3.5008,0;-.9814,-2.6037,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;-.0528,-3.4343,0;-4.3658,-6.7108,0;2.5406,-1.9943,0;-1.737,-6.4397,0;

Duplicates ChEBI4454_s0_p7;ChEBI16976_s0_p7;ChEBI57971_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.sdf

Formula	C₂₀H₄₀N₃O₁₃
MW	530.55
InChIKey	GRRNUXAQVGOGFE-GBVZEXNONA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.19
logP	-9.7304
PSA	279.88
MR	116.545
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.46266
PM7_Total_Energy_ev	-7367.85338
PM7_Electronic_Energy_ev	-73388.38907
PM7_Dipole_Debye	26.21452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.628
PM7_LUMO_Energy_ev	-8.076
PM7_COSMO_Area_square_ang	485.28
PM7_COSMO_Volue_cubic_ang	602.72
PM7_Electron_Affinity_ev	8.076
PM7_Ionization_Energy_ev	16.628
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-12.352
PM7_Electronigativity_ev	12.352
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	17.840493919550983
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{R},5~{S})-3-[(2~{R},3'~{R},3~{a}~{S},4~{R},4'~{S},5'~{S},6~{S},6'~{S},7~{R},7~{a}~{R})-6'-[(1~{R})-1-azaniumyl-2-hydroxy-ethyl]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-4-yl]oxy-5-azaniumyl-2,4-dihydroxy-cyclohexyl]-methyl-ammonium
SMILES	C1C(C(C(C(C1[NH2+]C)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)[NH3+])O)O)O)O)[NH3+]
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@@H]([C@@H]1O)O[C@]1(O2)O[C@@H]([C@@H](CO)[NH3+])[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/fC20H40N3O13/h21-23H/q+3
InChI_3D	1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6+,7-,8-,9+,10+,11+,12-,13-,14-,15-,16+,17-,18+,19+,20+/m0/s1
AuxInfo	1/1/N:17,1,19,18,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,34,28,29,30,32,31,33,26,36,27,24,25/F:m/rA:76cCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;;s6s7;s9;s9;s8;s11;s5;s12;;s13;;s14s19;s2;s20;s3s17;s4s16;s5s16;s13s15;s14s16;s6;s7;s8;s9;s11;s12;s18;s19;s10s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s28;s29;s30;s31;s32;s33;s34;s35;s21;s22;s23;/rC:-2.7151,-5.1106,0;-3.577,-4.6036,0;-1.8422,-4.6227,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.566,-3.5985,0;-1.8311,-3.6176,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.6929,-3.1004,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;-.9352,-7.2189,0;-7.0283,.2412,0;.7869,-2.4121,0;1.1337,-1.4741,0;-4.1905,-6.2425,0;2.0716,-1.8209,0;-1.265,-6.2748,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-5.2921,-3.8867,0;-1.475,-2.6831,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;.4401,-3.35,0;-3.8056,-1.7496,0;-2.3983,-5.4975,0;-3.0403,-5.4904,0;-4.0686,-4.5118,0;-1.3487,-4.5418,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.7336,-3.1274,0;-1.3398,-3.7108,0;-4.108,1.4243,0;-.0296,1.0418,0;-2.3666,-2.7216,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;-.4632,-7.054,0;-1.4072,-7.3838,0;-.7703,-7.6909,0;-6.9432,-.2515,0;-7.1135,.7339,0;.3179,-2.2386,0;1.2558,-2.5855,0;1.3071,-1.0051,0;-3.7223,-6.4178,0;-4.6588,-6.0673,0;1.8982,-2.2899,0;2.245,-1.352,0;-.793,-6.1099,0;-5.61,-3.5008,0;-.9814,-2.6037,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;-.0528,-3.4343,0;-4.3658,-6.7108,0;2.5406,-1.9943,0;-1.737,-6.4397,0;
Duplicates	ChEBI4454_s0_p7;ChEBI16976_s0_p7;ChEBI57971_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p7.sdf