CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28418_p0 (8205)

Formula C₁₈H₃₆N₄O₁₀

MW 468.5

InChIKey LKKVGKXCMYHKSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.16

logP -3.8998

PSA 248.39

MR 104.533

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.37489

PM7_Total_Energy_ev -6394.37413

PM7_Electronic_Energy_ev -59727.76839

PM7_Dipole_Debye 7.26337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 435.37

PM7_COSMO_Volue_cubic_ang 540.5

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 10.648

PM7_Global_Hardness_ev 5.324

PM7_Global_Softness_ev 0.18782870022539444

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.331

PM7_Electrophilicity_ev 1.6859662847483095

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~{S},3~{S},4~{R},5~{R})-3,5-dihydroxy-4-(methylamino)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol

SMILES C1C(C(C(C(C1N)OC2C(C(C(CO2)O)NC)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)NC)O)N)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3

InChI_3D 1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1

AuxInfo 1/0/N:17,1,18,2,3,4,7,14,6,5,13,11,10,12,8,9,15,16,19,20,21,22,30,25,29,27,26,28,23,24,31,32/rA:68cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;;s14;s3;s4;s6;s5s17;s2s16;s14s15;s7;s10;s11;s12;s13;s18;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;/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;.7807,-2.281,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;-2.9921,5.5085,0;1.1236,-1.3417,0;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;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-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;-3.4854,5.4265,0;-2.6745,5.1224,0;1.6161,-1.2553,0;-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 ChEBI28418_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.sdf

Formula	C₁₈H₃₆N₄O₁₀
MW	468.5
InChIKey	LKKVGKXCMYHKSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.16
logP	-3.8998
PSA	248.39
MR	104.533
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.37489
PM7_Total_Energy_ev	-6394.37413
PM7_Electronic_Energy_ev	-59727.76839
PM7_Dipole_Debye	7.26337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	435.37
PM7_COSMO_Volue_cubic_ang	540.5
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	10.648
PM7_Global_Hardness_ev	5.324
PM7_Global_Softness_ev	0.18782870022539444
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.331
PM7_Electrophilicity_ev	1.6859662847483095
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~{S},3~{S},4~{R},5~{R})-3,5-dihydroxy-4-(methylamino)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-2-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(CO2)O)NC)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)NC)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3
InChI_3D	1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1
AuxInfo	1/0/N:17,1,18,2,3,4,7,14,6,5,13,11,10,12,8,9,15,16,19,20,21,22,30,25,29,27,26,28,23,24,31,32/rA:68cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s2s5;s3;s4;s5;s6;s8s9;s11;s13;s6;s10;;s14;s3;s4;s6;s5s17;s2s16;s14s15;s7;s10;s11;s12;s13;s18;s8s15;s9s16;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;/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;.7807,-2.281,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;-2.9921,5.5085,0;1.1236,-1.3417,0;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;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;-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;-3.4854,5.4265,0;-2.6745,5.1224,0;1.6161,-1.2553,0;-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	ChEBI28418_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28418_p0.sdf