CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28703_s0_p0 (8355)

Formula C₂₁H₄₂N₇O₁₄P

MW 647.58

InChIKey CYLJNXXMQIXPAD-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 -621.4502

PM7_Total_Energy_ev -8761.20111

PM7_Electronic_Energy_ev -98233.89309

PM7_Dipole_Debye 4.94758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 508.52

PM7_COSMO_Volue_cubic_ang 721.38

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.593996943626896

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

SMILES C(=N)(N)NC1C(C(C(C(C1O)O)OC2C(C(C(O2)C)COP(=O)(O)O)OC3C(C(C(C(O3)CO)O)O)NC)NC(=N)N)O

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

InChI 1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/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(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/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:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,29,38,39,42,30,31,40,41,43/E:(22,23)(24,25)(35,36,37)/F:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,38,39,29,42,30,31,40,41,43/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;s9;s11;s12;s13;s21;;;s7s16;s10s17;s20;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:-1.3758,8.0822,0;-6.6339,5.5402,0;-5.2404,.5097,0;-2.5289,5.9649,0;-4.2236,5.5933,0;-.8675,.4975,0;-4.3131,.8882,0;-3.4828,6.265,0;-2.3135,4.983,0;-4.0083,4.6114,0;;-3.0521,4.3013,0;.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;-.5827,7.4732,0;-6.5002,6.5312,0;-1.245,9.0736,0;-7.559,5.1605,0;-2.2998,7.6999,0;-5.8425,4.9288,0;-1.4629,-1.1481,0;-2.5892,-2.3248,0;-5.3597,2.1271,0;0,2.0104,0;-4.8677,7.3349,0;-.6965,5.6522,0;1.1236,-1.3417,0;-1.6641,3.2355,0;2.5912,.7997,0;1.8182,4.0831,0;-2.999,-3.6783,0;-4.3526,-3.2685,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-3.9428,-1.9149,0;-3.4709,-2.7966,0;-5.6544,.2293,0;-2.0293,5.9861,0;-4.4905,6.0161,0;-1.36,.5838,0;-4.174,.4079,0;-3.2513,6.7082,0;-2.0442,4.5618,0;-4.5079,4.5917,0;-.321,-.3833,0;-3.2849,3.8588,0;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;-.1207,7.6644,0;-6.0376,6.721,0;-1.6415,9.3781,0;-.783,9.2648,0;-7.9547,5.4661,0;-7.6259,4.665,0;-2.6964,8.0044,0;-5.9094,4.4333,0;-1.9551,-1.2359,0;-4.8008,7.8304,0;-.3,5.3477,0;1.6161,-1.2553,0;-1.2021,3.4267,0;2.9122,.4164,0;1.4983,4.4674,0;-3.2629,-4.103,0;-4.7773,-3.0047,0;

Duplicates ChEBI28703_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.sdf

Formula	C₂₁H₄₂N₇O₁₄P
MW	647.58
InChIKey	CYLJNXXMQIXPAD-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	-621.4502
PM7_Total_Energy_ev	-8761.20111
PM7_Electronic_Energy_ev	-98233.89309
PM7_Dipole_Debye	4.94758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	508.52
PM7_COSMO_Volue_cubic_ang	721.38
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.593996943626896
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S})-5-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{S})-2,4-diguanidino-3,5,6-trihydroxy-cyclohexoxy]-4-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-2-methyl-tetrahydrofuran-3-yl]methyl dihydrogen phosphate
SMILES	C(=N)(N)NC1C(C(C(C(C1O)O)OC2C(C(C(O2)C)COP(=O)(O)O)OC3C(C(C(C(O3)CO)O)O)NC)NC(=N)N)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]2COP(=O)(O)O)C)O[C@H]2[C@@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]2NC(=N)N)O)NC(=N)N)[C@H]([C@@H]([C@H]1O)O)NC
InChI	1/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/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(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/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:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,29,38,39,42,30,31,40,41,43/E:(22,23)(24,25)(35,36,37)/F:18,19,21,20,14,3,15,4,5,6,13,8,9,11,12,7,10,16,17,1,2,22,24,23,25,28,26,27,37,36,32,33,34,35,38,39,29,42,30,31,40,41,43/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;s9;s11;s12;s13;s21;;;s7s16;s10s17;s20;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:-1.3758,8.0822,0;-6.6339,5.5402,0;-5.2404,.5097,0;-2.5289,5.9649,0;-4.2236,5.5933,0;-.8675,.4975,0;-4.3131,.8882,0;-3.4828,6.265,0;-2.3135,4.983,0;-4.0083,4.6114,0;;-3.0521,4.3013,0;.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;-.5827,7.4732,0;-6.5002,6.5312,0;-1.245,9.0736,0;-7.559,5.1605,0;-2.2998,7.6999,0;-5.8425,4.9288,0;-1.4629,-1.1481,0;-2.5892,-2.3248,0;-5.3597,2.1271,0;0,2.0104,0;-4.8677,7.3349,0;-.6965,5.6522,0;1.1236,-1.3417,0;-1.6641,3.2355,0;2.5912,.7997,0;1.8182,4.0831,0;-2.999,-3.6783,0;-4.3526,-3.2685,0;-2.5903,1.1954,0;-4.2475,2.8778,0;-3.9428,-1.9149,0;-3.4709,-2.7966,0;-5.6544,.2293,0;-2.0293,5.9861,0;-4.4905,6.0161,0;-1.36,.5838,0;-4.174,.4079,0;-3.2513,6.7082,0;-2.0442,4.5618,0;-4.5079,4.5917,0;-.321,-.3833,0;-3.2849,3.8588,0;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;-.1207,7.6644,0;-6.0376,6.721,0;-1.6415,9.3781,0;-.783,9.2648,0;-7.9547,5.4661,0;-7.6259,4.665,0;-2.6964,8.0044,0;-5.9094,4.4333,0;-1.9551,-1.2359,0;-4.8008,7.8304,0;-.3,5.3477,0;1.6161,-1.2553,0;-1.2021,3.4267,0;2.9122,.4164,0;1.4983,4.4674,0;-3.2629,-4.103,0;-4.7773,-3.0047,0;
Duplicates	ChEBI28703_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28703_s0_p0.sdf