CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28590_s0_p0 (8292)

Formula C₂₁H₄₂N₇O₁₄P

MW 647.58

InChIKey LJIOWVLIRDRGSB-SKBPFGBZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 13

HB_Acceptor 9

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -8.79

logP -4.1735

PSA 370.7

MR 141.103

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -620.53869

PM7_Total_Energy_ev -8760.88871

PM7_Electronic_Energy_ev -97499.25862

PM7_Dipole_Debye 8.7662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 516.27

PM7_COSMO_Volue_cubic_ang 696.69

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 3.0754258034026467

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

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

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

InChI 1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/f/h22,24,27-28,35-36H,23,25H2

InChI_3D 1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,20,21,14,3,15,4,5,6,13,8,11,12,7,9,10,16,17,1,2,22,24,23,25,28,26,27,36,37,35,32,33,34,29,38,39,30,31,40,41,42,43/E:(22,23)(24,25)(35,36,37)/F:18,19,20,21,14,3,15,4,5,6,13,8,11,12,7,9,10,16,17,1,2,22,24,23,25,28,26,27,36,37,35,32,33,34,38,39,29,30,31,40,41,42,43/E:(35,36)/rA:85cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s5;s4;s5;s6;s9s10;s11;s3;s13;s6;s7;s14;;s3;s15;w1;w2;s1;s2;s1s4;s2s5;s6s19;;s14s17;s15s16;s8;s11;s12;s13;s20;s21;;;s7s16;s9s17;s10;d29s38s39s42;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-7.4232,4.5258,0;-5.6382,8.6511,0;-5.2404,.5097,0;-5.0127,4.5718,0;-5.081,6.3055,0;-.8675,.4975,0;-4.3131,.8882,0;-5.544,5.419,0;-4.0083,4.6114,0;-4.0766,6.345,0;;-3.5351,5.4982,0;.8675,.4975,0;-5.8838,1.275,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3842,1.8872,0;-7.0957,.0126,0;-.8186,-1.9129,0;-4.4146,-1.0333,0;1.4725,3.1448,0;-7.2865,5.5164,0;-6.5634,8.2714,0;-8.3494,4.1488,0;-5.5045,9.6421,0;-6.6336,3.9121,0;-4.8469,8.0397,0;-1.4629,-1.1481,0;-.6116,7.779,0;-5.3597,2.1271,0;0,2.0104,0;-6.9288,6.4889,0;1.1236,-1.3417,0;-2.1534,4.4243,0;2.5912,.7997,0;-3.9428,-1.9149,0;1.8182,4.0831,0;-1.918,8.3206,0;-1.1532,6.4726,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-2.4596,7.0142,0;-1.5356,7.3966,0;-5.6544,.2293,0;-4.907,4.0831,0;-5.5575,6.4569,0;-1.36,.5838,0;-4.174,.4079,0;-5.9144,5.0832,0;-3.5327,4.4571,0;-4.1837,6.8334,0;-.321,-.3833,0;-3.1657,5.8352,0;1.0376,.0273,0;-6.2794,1.5809,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8844,1.8707,0;-7.4564,.3588,0;-6.735,-.3337,0;-7.442,-.3481,0;-.4362,-1.5908,0;-1.201,-2.2351,0;-.4964,-2.2953,0;-4.8554,-1.2692,0;-3.9738,-.7973,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.6813,5.8232,0;-6.959,8.5771,0;-8.7442,4.4556,0;-8.4177,3.6535,0;-5.9001,9.9478,0;-5.0419,9.8319,0;-6.7019,3.4168,0;-4.3843,8.2296,0;-1.9551,-1.2359,0;-6.8619,6.9844,0;1.6161,-1.2553,0;-2.2217,3.929,0;2.9122,.4164,0;-4.2066,-2.3397,0;1.4983,4.4674,0;-1.6135,8.7172,0;-1.4577,6.076,0;

Duplicates ChEBI28590_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.sdf

Formula	C₂₁H₄₂N₇O₁₄P
MW	647.58
InChIKey	LJIOWVLIRDRGSB-SKBPFGBZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	13
HB_Acceptor	9
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-8.79
logP	-4.1735
PSA	370.7
MR	141.103
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-620.53869
PM7_Total_Energy_ev	-8760.88871
PM7_Electronic_Energy_ev	-97499.25862
PM7_Dipole_Debye	8.7662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	516.27
PM7_COSMO_Volue_cubic_ang	696.69
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	3.0754258034026467
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-2,4-diguanidino-3,6-dihydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C(=N)(N)NC1C(C(C(C(C1OC2C(C(C(O2)C)CO)OC3C(C(C(C(O3)CO)O)O)NC)O)OP(=O)(O)O)NC(=N)N)O
Canonical_SMILES	OC[C@H]1[C@H](C)O[C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC)O)O)O[C@@H]1[C@@H](NC(=N)N)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)NC(=N)N
InChI	1/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/f/h22,24,27-28,35-36H,23,25H2
InChI_3D	1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,20,21,14,3,15,4,5,6,13,8,11,12,7,9,10,16,17,1,2,22,24,23,25,28,26,27,36,37,35,32,33,34,29,38,39,30,31,40,41,42,43/E:(22,23)(24,25)(35,36,37)/F:18,19,20,21,14,3,15,4,5,6,13,8,11,12,7,9,10,16,17,1,2,22,24,23,25,28,26,27,36,37,35,32,33,34,38,39,29,30,31,40,41,42,43/E:(35,36)/rA:85cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s5;s4;s5;s6;s9s10;s11;s3;s13;s6;s7;s14;;s3;s15;w1;w2;s1;s2;s1s4;s2s5;s6s19;;s14s17;s15s16;s8;s11;s12;s13;s20;s21;;;s7s16;s9s17;s10;d29s38s39s42;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s32;s33;s34;s35;s36;s37;s38;s39;/rC:-7.4232,4.5258,0;-5.6382,8.6511,0;-5.2404,.5097,0;-5.0127,4.5718,0;-5.081,6.3055,0;-.8675,.4975,0;-4.3131,.8882,0;-5.544,5.419,0;-4.0083,4.6114,0;-4.0766,6.345,0;;-3.5351,5.4982,0;.8675,.4975,0;-5.8838,1.275,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3842,1.8872,0;-7.0957,.0126,0;-.8186,-1.9129,0;-4.4146,-1.0333,0;1.4725,3.1448,0;-7.2865,5.5164,0;-6.5634,8.2714,0;-8.3494,4.1488,0;-5.5045,9.6421,0;-6.6336,3.9121,0;-4.8469,8.0397,0;-1.4629,-1.1481,0;-.6116,7.779,0;-5.3597,2.1271,0;0,2.0104,0;-6.9288,6.4889,0;1.1236,-1.3417,0;-2.1534,4.4243,0;2.5912,.7997,0;-3.9428,-1.9149,0;1.8182,4.0831,0;-1.918,8.3206,0;-1.1532,6.4726,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-2.4596,7.0142,0;-1.5356,7.3966,0;-5.6544,.2293,0;-4.907,4.0831,0;-5.5575,6.4569,0;-1.36,.5838,0;-4.174,.4079,0;-5.9144,5.0832,0;-3.5327,4.4571,0;-4.1837,6.8334,0;-.321,-.3833,0;-3.1657,5.8352,0;1.0376,.0273,0;-6.2794,1.5809,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8844,1.8707,0;-7.4564,.3588,0;-6.735,-.3337,0;-7.442,-.3481,0;-.4362,-1.5908,0;-1.201,-2.2351,0;-.4964,-2.2953,0;-4.8554,-1.2692,0;-3.9738,-.7973,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.6813,5.8232,0;-6.959,8.5771,0;-8.7442,4.4556,0;-8.4177,3.6535,0;-5.9001,9.9478,0;-5.0419,9.8319,0;-6.7019,3.4168,0;-4.3843,8.2296,0;-1.9551,-1.2359,0;-6.8619,6.9844,0;1.6161,-1.2553,0;-2.2217,3.929,0;2.9122,.4164,0;-4.2066,-2.3397,0;1.4983,4.4674,0;-1.6135,8.7172,0;-1.4577,6.076,0;
Duplicates	ChEBI28590_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28590_s0_p0.sdf