CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190728_p0 (104632)

Formula C₁₇H₃₄N₄O₁₀

MW 454.48

InChIKey RSLPMOUJEPMGIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.66

logP -3.8511

PSA 262.38

MR 99.6314

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.85623

PM7_Total_Energy_ev -6244.40026

PM7_Electronic_Energy_ev -57191.22961

PM7_Dipole_Debye 8.66969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 416.32

PM7_COSMO_Volue_cubic_ang 514.87

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 2.0162927489696156

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{R},3~{R},4~{S},5~{S})-4-amino-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol

SMILES C1C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N

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

InChI 1/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2

InChI_3D 1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1

AuxInfo 1/0/N:1,17,2,3,4,7,14,5,6,13,11,10,12,8,9,15,16,18,19,20,21,29,24,28,26,25,27,22,23,30,31/rA:65cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;s14;s3;s4;s5;s6;s2s16;s14s15;s7;s10;s11;s12;s13;s17;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;1.1236,-1.3417,0;-2.9921,5.5085,0;0,2.0104,0;-2.0561,8.8611,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.0859,7.0393,0;-.8976,3.9727,0;-4.8134,9.621,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-1.9467,6.8932,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;-1.9714,10.5068,0;-2.9098,10.8526,0;2.258,7.6942,0;1.4471,7.9984,0;3.4117,3.0311,0;4.079,3.5832,0;1.6161,-1.2553,0;.9521,-1.8113,0;-3.4854,5.4265,0;-2.6745,5.1224,0;-1.9551,-1.2359,0;2.9122,.4164,0;-5.2601,6.5706,0;-1.0733,3.5046,0;-5.3064,9.5376,0;-1.6022,11.7029,0;

Duplicates ChEBI190728_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.sdf

Formula	C₁₇H₃₄N₄O₁₀
MW	454.48
InChIKey	RSLPMOUJEPMGIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.66
logP	-3.8511
PSA	262.38
MR	99.6314
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.85623
PM7_Total_Energy_ev	-6244.40026
PM7_Electronic_Energy_ev	-57191.22961
PM7_Dipole_Debye	8.66969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	416.32
PM7_COSMO_Volue_cubic_ang	514.87
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	2.0162927489696156
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{R},3~{R},4~{S},5~{S})-4-amino-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(CO2)O)N)O)O)OC3C(C(C(C(O3)CO)O)O)N)N
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2
InChI_3D	1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
AuxInfo	1/0/N:1,17,2,3,4,7,14,5,6,13,11,10,12,8,9,15,16,18,19,20,21,29,24,28,26,25,27,22,23,30,31/rA:65cCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;s14;s3;s4;s5;s6;s2s16;s14s15;s7;s10;s11;s12;s13;s17;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;1.1236,-1.3417,0;-2.9921,5.5085,0;0,2.0104,0;-2.0561,8.8611,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.0859,7.0393,0;-.8976,3.9727,0;-4.8134,9.621,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-1.9467,6.8932,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;-1.9714,10.5068,0;-2.9098,10.8526,0;2.258,7.6942,0;1.4471,7.9984,0;3.4117,3.0311,0;4.079,3.5832,0;1.6161,-1.2553,0;.9521,-1.8113,0;-3.4854,5.4265,0;-2.6745,5.1224,0;-1.9551,-1.2359,0;2.9122,.4164,0;-5.2601,6.5706,0;-1.0733,3.5046,0;-5.3064,9.5376,0;-1.6022,11.7029,0;
Duplicates	ChEBI190728_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190728_p0.sdf