CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4454_s0_p0 (1760)

Formula C₂₀H₃₇N₃O₁₃

MW 527.52

InChIKey GRRNUXAQVGOGFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 16

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.85

logP -5.4791

PSA 272.06

MR 112.772

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.45634

PM7_Total_Energy_ev -7351.83215

PM7_Electronic_Energy_ev -72173.98294

PM7_Dipole_Debye 10.02745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 0.407

PM7_COSMO_Area_square_ang 476.98

PM7_COSMO_Volue_cubic_ang 595.35

PM7_Electron_Affinity_ev -0.407

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 1.9214235014066219

OPENEYE_Name (2~{R},3'~{R},3~{a}~{S},4~{R},4'~{S},5'~{S},6~{S},6'~{S},7~{R},7~{a}~{R})-4-[(1~{S},2~{R},3~{S},5~{S},6~{R})-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexoxy]-6'-[(1~{R})-1-amino-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-3',4',5',7-tetrol

SMILES C1C(C(C(C(C1NC)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@@H]([C@@H]1O)O[C@]1(O2)O[C@@H]([C@@H](CO)N)[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

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/t5-,6+,7-,8-,9+,10+,11+,12-,13-,14-,15-,16+,17-,18+,19+,20+/m0/s1

AuxInfo 1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.2382,-5.6895,0;-3.1002,-5.1825,0;-1.3653,-5.2016,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.0891,-4.1773,0;-1.3542,-4.1965,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.216,-3.6792,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;.9952,-5.6922,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-3.7137,-6.8214,0;.7869,-2.4121,0;.3616,-4.9184,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-4.8152,-4.4656,0;-.9982,-3.262,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;3.0096,-2.1677,0;-3.3287,-2.3285,0;-1.9215,-6.0764,0;-2.5635,-6.0693,0;-3.5917,-5.0907,0;-1.2004,-5.6737,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.2568,-3.7063,0;-.863,-4.2897,0;-4.108,1.4243,0;-.0296,1.0418,0;-1.8897,-3.3004,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;1.382,-5.3754,0;.6083,-6.0089,0;1.312,-6.079,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-4.2068,-6.9038,0;-3.3958,-7.2074,0;.294,-2.4964,0;1.1063,-2.7967,0;.5383,-4.4507,0;-5.1331,-4.0797,0;-.5045,-3.1826,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;3.0939,-2.6606,0;

Duplicates ChEBI4454_s0_p0;ChEBI16976_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.sdf

Formula	C₂₀H₃₇N₃O₁₃
MW	527.52
InChIKey	GRRNUXAQVGOGFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	16
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.85
logP	-5.4791
PSA	272.06
MR	112.772
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.45634
PM7_Total_Energy_ev	-7351.83215
PM7_Electronic_Energy_ev	-72173.98294
PM7_Dipole_Debye	10.02745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	0.407
PM7_COSMO_Area_square_ang	476.98
PM7_COSMO_Volue_cubic_ang	595.35
PM7_Electron_Affinity_ev	-0.407
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	1.9214235014066219
OPENEYE_Name	(2~{R},3'~{R},3~{a}~{S},4~{R},4'~{S},5'~{S},6~{S},6'~{S},7~{R},7~{a}~{R})-4-[(1~{S},2~{R},3~{S},5~{S},6~{R})-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexoxy]-6'-[(1~{R})-1-amino-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-3',4',5',7-tetrol
SMILES	C1C(C(C(C(C1NC)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@@H]([C@@H]1O)O[C@]1(O2)O[C@@H]([C@@H](CO)N)[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
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/t5-,6+,7-,8-,9+,10+,11+,12-,13-,14-,15-,16+,17-,18+,19+,20+/m0/s1
AuxInfo	1/0/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/rA:73cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.2382,-5.6895,0;-3.1002,-5.1825,0;-1.3653,-5.2016,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.0891,-4.1773,0;-1.3542,-4.1965,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.216,-3.6792,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;.9952,-5.6922,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-3.7137,-6.8214,0;.7869,-2.4121,0;.3616,-4.9184,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-4.8152,-4.4656,0;-.9982,-3.262,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;3.0096,-2.1677,0;-3.3287,-2.3285,0;-1.9215,-6.0764,0;-2.5635,-6.0693,0;-3.5917,-5.0907,0;-1.2004,-5.6737,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.2568,-3.7063,0;-.863,-4.2897,0;-4.108,1.4243,0;-.0296,1.0418,0;-1.8897,-3.3004,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;1.382,-5.3754,0;.6083,-6.0089,0;1.312,-6.079,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-4.2068,-6.9038,0;-3.3958,-7.2074,0;.294,-2.4964,0;1.1063,-2.7967,0;.5383,-4.4507,0;-5.1331,-4.0797,0;-.5045,-3.1826,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;3.0939,-2.6606,0;
Duplicates	ChEBI4454_s0_p0;ChEBI16976_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4454_s0_p0.sdf