CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28185_p0 (8077)

Formula C₁₈H₃₆N₄O₁₁

MW 484.5

InChIKey WZDRWYJKESFZMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 11

HB_Acceptor 7

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.96

logP -4.4902

PSA 282.61

MR 105.6

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.0419

PM7_Total_Energy_ev -6689.86674

PM7_Electronic_Energy_ev -63686.91378

PM7_Dipole_Debye 4.21155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev 1.064

PM7_COSMO_Area_square_ang 431.97

PM7_COSMO_Volue_cubic_ang 548.5

PM7_Electron_Affinity_ev -1.064

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 10.762

PM7_Global_Hardness_ev 5.381

PM7_Global_Softness_ev 0.1858390633711206

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.34525

PM7_Electrophilicity_ev 1.731693830143096

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

SMILES C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O

InChI 1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2

InChI_3D 1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/0/N:1,17,18,2,3,13,14,4,5,8,12,10,9,11,6,7,15,16,19,20,21,22,30,31,25,29,27,26,28,24,23,32,33/rA:69cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s13;s14;s2;s3;s4;s5;s13s16;s14s15;s8;s9;s10;s11;s12;s17;s18;s6s15;s7s16;s1;s1;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;s22;s22;s25;s26;s27;s28;s29;s30;s31;/rC:2.133,5.7895,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;.4979,5.2088,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-.8675,1.5027,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;-2.5903,1.1954,0;-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;-3.5748,1.0198,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;2.626,5.8729,0;2.1374,6.2894,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-1.9467,6.8932,0;.062,4.9639,0;2.2497,3.8306,0;-1.36,.5838,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-1.0404,1.9719,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.9714,10.5068,0;-2.9098,10.8526,0;1.4471,7.9984,0;2.258,7.6942,0;4.079,3.5832,0;3.4117,3.0311,0;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;-3.7449,.5497,0;-1.6022,11.7029,0;

Duplicates ChEBI28185_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.sdf

Formula	C₁₈H₃₆N₄O₁₁
MW	484.5
InChIKey	WZDRWYJKESFZMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	11
HB_Acceptor	7
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.96
logP	-4.4902
PSA	282.61
MR	105.6
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.0419
PM7_Total_Energy_ev	-6689.86674
PM7_Electronic_Energy_ev	-63686.91378
PM7_Dipole_Debye	4.21155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	1.064
PM7_COSMO_Area_square_ang	431.97
PM7_COSMO_Volue_cubic_ang	548.5
PM7_Electron_Affinity_ev	-1.064
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	10.762
PM7_Global_Hardness_ev	5.381
PM7_Global_Softness_ev	0.1858390633711206
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.34525
PM7_Electrophilicity_ev	1.731693830143096
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)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]2O[C@H](CO)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
InChI	1/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2
InChI_3D	1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/0/N:1,17,18,2,3,13,14,4,5,8,12,10,9,11,6,7,15,16,19,20,21,22,30,31,25,29,27,26,28,24,23,32,33/rA:69cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s4;s5;s6s7;s10;s8;s12;s5;s9;s13;s14;s2;s3;s4;s5;s13s16;s14s15;s8;s9;s10;s11;s12;s17;s18;s6s15;s7s16;s1;s1;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;s22;s22;s25;s26;s27;s28;s29;s30;s31;/rC:2.133,5.7895,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;.4979,5.2088,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-.8675,1.5027,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;-2.5903,1.1954,0;-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;-3.5748,1.0198,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;2.626,5.8729,0;2.1374,6.2894,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-1.9467,6.8932,0;.062,4.9639,0;2.2497,3.8306,0;-1.36,.5838,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-1.0404,1.9719,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.9714,10.5068,0;-2.9098,10.8526,0;1.4471,7.9984,0;2.258,7.6942,0;4.079,3.5832,0;3.4117,3.0311,0;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;-3.7449,.5497,0;-1.6022,11.7029,0;
Duplicates	ChEBI28185_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28185_p0.sdf