CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28333_s0_p0 (8163)

Formula C₂₁H₄₃N₇O₁₈P₂

MW 743.55

InChIKey CWOLTUKRSULKST-VCDJRCBKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 25

HB_Donor 15

HB_Acceptor 12

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -9.69

logP -4.9416

PSA 447.27

MR 153.213

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -846.88916

PM7_Total_Energy_ev -10133.61481

PM7_Electronic_Energy_ev -115332.41351

PM7_Dipole_Debye 17.42349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 572.41

PM7_COSMO_Volue_cubic_ang 782.73

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.2589438996347897

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2,4-diguanidino-3,6-dihydroxy-5-[(2~{R},3~{R},4~{R},5~{S})-4-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)-4-phosphonooxy-tetrahydropyran-2-yl]oxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-cyclohexyl] dihydrogen phosphate

SMILES C(=N)(N)NC1C(C(C(C(C1OC2C(C(C(O2)C)(CO)O)OC3C(C(C(C(O3)CO)O)OP(=O)(O)O)NC)O)OP(=O)(O)O)NC(=N)N)O

Canonical_SMILES CN[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)CO)O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=N)N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)NC(=N)N)O[C@H]([C@]1(O)CO)C

InChI 1/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/f/h22,24,27-28,35-36,38-39H,23,25H2

InChI_3D 1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:18,19,20,21,14,13,3,4,5,11,6,10,7,8,9,12,15,16,1,2,17,22,24,23,25,28,26,27,37,38,35,33,34,36,29,39,40,30,41,42,32,31,43,44,45,46,47,48/E:(22,23)(24,25)(35,36,37)(38,39,40)/F:18,19,20,21,14,13,3,4,5,11,6,10,7,8,9,12,15,16,1,2,17,22,24,23,25,28,26,27,37,38,35,33,34,36,39,40,29,41,42,30,32,31,43,44,45,46,47,48/E:(35,36)(38,39)/rA:91cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s4;s5;s7s8;s9;;s11;;s5;s12;s12s14;s14;;s13;s17;w1;w2;s1;s2;s1s3;s2s4;s5s19;;;s13s15;s14s16;s6;s10;s11;s17;s20;s21;;;;;s7s16;s12s15;s8;s9;d29s39s40s45;d30s41s42s46;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-7.5947,2.6985,0;-6.458,8.4271,0;-5.8358,4.3473,0;-5.9027,6.081,0;-.8675,.4975,0;-6.3664,5.195,0;-4.8313,4.3861,0;-4.8982,6.1198,0;;-4.3575,5.2725,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.8644,-.6372,0;-.8675,1.5027,0;-5.3126,.9193,0;-4.036,-.0742,0;-6.0773,-1.8987,0;-.8186,-1.9129,0;1.4725,3.1448,0;-3.2103,-1.6172,0;-6.8056,2.0842,0;-7.3834,8.0482,0;-8.5212,2.3223,0;-6.3234,9.418,0;-7.4572,3.689,0;-5.6671,7.8151,0;-1.4629,-1.1481,0;-1.4321,7.5509,0;2.4077,-2.875,0;0,2.0104,0;-5.6569,-.0199,0;-7.7504,6.266,0;-2.9766,4.1975,0;2.5912,.7997,0;-3.1096,.3021,0;1.8182,4.0831,0;-2.7384,-2.4989,0;-1.9747,6.245,0;-2.738,8.0936,0;.999,-2.7504,0;2.5323,-1.4663,0;-5.072,2.6527,0;-2.5903,1.1954,0;-3.2807,6.7877,0;1.1236,-1.3417,0;-2.3564,7.1693,0;1.7656,-2.1083,0;-5.7305,3.8585,0;-6.3791,6.2329,0;-1.36,.5838,0;-6.737,4.8594,0;-4.3558,4.2315,0;-5.0049,6.6083,0;-.321,-.3833,0;-3.9878,5.6092,0;1.0376,.0273,0;-4.3494,1.3868,0;1.3597,1.4149,0;-4.5419,-1.0193,0;-1.0404,1.9719,0;-5.7977,1.0405,0;-6.4377,-1.5521,0;-5.7169,-2.2452,0;-6.4239,-2.2591,0;-.4362,-1.5908,0;-1.201,-2.2351,0;-.4964,-2.2953,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.6511,-1.8531,0;-2.7694,-1.3813,0;-6.8743,1.5889,0;-7.4507,7.5528,0;-8.59,1.827,0;-8.9158,2.6294,0;-5.8607,9.6075,0;-6.7188,9.724,0;-7.8518,3.9961,0;-5.2044,8.0046,0;-1.9551,-1.2359,0;-8.2131,6.0766,0;-2.5133,4.3855,0;2.7627,1.2694,0;-3.0409,.7974,0;1.4983,4.4674,0;-3.0022,-2.9236,0;-1.4791,6.1792,0;-3.2337,8.1594,0;1.0853,-3.2429,0;2.4459,-.9738,0;

Duplicates ChEBI28333_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.sdf

Formula	C₂₁H₄₃N₇O₁₈P₂
MW	743.55
InChIKey	CWOLTUKRSULKST-VCDJRCBKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	25
HB_Donor	15
HB_Acceptor	12
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-9.69
logP	-4.9416
PSA	447.27
MR	153.213
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-846.88916
PM7_Total_Energy_ev	-10133.61481
PM7_Electronic_Energy_ev	-115332.41351
PM7_Dipole_Debye	17.42349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	572.41
PM7_COSMO_Volue_cubic_ang	782.73
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.2589438996347897
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2,4-diguanidino-3,6-dihydroxy-5-[(2~{R},3~{R},4~{R},5~{S})-4-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{S})-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)-4-phosphonooxy-tetrahydropyran-2-yl]oxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-cyclohexyl] dihydrogen phosphate
SMILES	C(=N)(N)NC1C(C(C(C(C1OC2C(C(C(O2)C)(CO)O)OC3C(C(C(C(O3)CO)O)OP(=O)(O)O)NC)O)OP(=O)(O)O)NC(=N)N)O
Canonical_SMILES	CN[C@@H]1[C@@H](O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)CO)O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=N)N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)NC(=N)N)O[C@H]([C@]1(O)CO)C
InChI	1/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/f/h22,24,27-28,35-36,38-39H,23,25H2
InChI_3D	1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:18,19,20,21,14,13,3,4,5,11,6,10,7,8,9,12,15,16,1,2,17,22,24,23,25,28,26,27,37,38,35,33,34,36,29,39,40,30,41,42,32,31,43,44,45,46,47,48/E:(22,23)(24,25)(35,36,37)(38,39,40)/F:18,19,20,21,14,13,3,4,5,11,6,10,7,8,9,12,15,16,1,2,17,22,24,23,25,28,26,27,37,38,35,33,34,36,39,40,29,41,42,30,32,31,43,44,45,46,47,48/E:(35,36)(38,39)/rA:91cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s4;s5;s7s8;s9;;s11;;s5;s12;s12s14;s14;;s13;s17;w1;w2;s1;s2;s1s3;s2s4;s5s19;;;s13s15;s14s16;s6;s10;s11;s17;s20;s21;;;;;s7s16;s12s15;s8;s9;d29s39s40s45;d30s41s42s46;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-7.5947,2.6985,0;-6.458,8.4271,0;-5.8358,4.3473,0;-5.9027,6.081,0;-.8675,.4975,0;-6.3664,5.195,0;-4.8313,4.3861,0;-4.8982,6.1198,0;;-4.3575,5.2725,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.8644,-.6372,0;-.8675,1.5027,0;-5.3126,.9193,0;-4.036,-.0742,0;-6.0773,-1.8987,0;-.8186,-1.9129,0;1.4725,3.1448,0;-3.2103,-1.6172,0;-6.8056,2.0842,0;-7.3834,8.0482,0;-8.5212,2.3223,0;-6.3234,9.418,0;-7.4572,3.689,0;-5.6671,7.8151,0;-1.4629,-1.1481,0;-1.4321,7.5509,0;2.4077,-2.875,0;0,2.0104,0;-5.6569,-.0199,0;-7.7504,6.266,0;-2.9766,4.1975,0;2.5912,.7997,0;-3.1096,.3021,0;1.8182,4.0831,0;-2.7384,-2.4989,0;-1.9747,6.245,0;-2.738,8.0936,0;.999,-2.7504,0;2.5323,-1.4663,0;-5.072,2.6527,0;-2.5903,1.1954,0;-3.2807,6.7877,0;1.1236,-1.3417,0;-2.3564,7.1693,0;1.7656,-2.1083,0;-5.7305,3.8585,0;-6.3791,6.2329,0;-1.36,.5838,0;-6.737,4.8594,0;-4.3558,4.2315,0;-5.0049,6.6083,0;-.321,-.3833,0;-3.9878,5.6092,0;1.0376,.0273,0;-4.3494,1.3868,0;1.3597,1.4149,0;-4.5419,-1.0193,0;-1.0404,1.9719,0;-5.7977,1.0405,0;-6.4377,-1.5521,0;-5.7169,-2.2452,0;-6.4239,-2.2591,0;-.4362,-1.5908,0;-1.201,-2.2351,0;-.4964,-2.2953,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.6511,-1.8531,0;-2.7694,-1.3813,0;-6.8743,1.5889,0;-7.4507,7.5528,0;-8.59,1.827,0;-8.9158,2.6294,0;-5.8607,9.6075,0;-6.7188,9.724,0;-7.8518,3.9961,0;-5.2044,8.0046,0;-1.9551,-1.2359,0;-8.2131,6.0766,0;-2.5133,4.3855,0;2.7627,1.2694,0;-3.0409,.7974,0;1.4983,4.4674,0;-3.0022,-2.9236,0;-1.4791,6.1792,0;-3.2337,8.1594,0;1.0853,-3.2429,0;2.4459,-.9738,0;
Duplicates	ChEBI28333_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p0.sdf