CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15715_s0_p0 (5105)

Formula C₂₁H₄₀N₇O₁₅P

MW 661.56

InChIKey BFUAJTIVTIKBSB-UXOKNKRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 22

HB_Donor 13

HB_Acceptor 10

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -9.07

logP -4.852

PSA 387.77

MR 141.341

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.80336

PM7_Total_Energy_ev -9028.45434

PM7_Electronic_Energy_ev -101186.26955

PM7_Dipole_Debye 6.40544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 506.5

PM7_COSMO_Volue_cubic_ang 709.57

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.925861130434783

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

SMILES C(=O)C1(C(C(OC1C)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)O)OP(=O)(O)O)NC)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)NC

InChI 1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/f/h22,24,27-28,36-37H,23,25H2

InChI_3D 1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,30,39,40,32,31,41,42,43,44/E:(22,23)(24,25)(36,37,38)/F:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,39,40,30,32,31,41,42,43,44/E:(36,37)/rA:84cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5;s6;s8s9;s10;;s12;;s6;s13;s1s13s15;s15;;s14;w2;w3;s2;s3;s2s4;s3s5;s6s20;d1;;s14s16;s15s17;s7;s8;s11;s12;s18;s21;;;s9s17;s13s16;s10;d30s39s40s43;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.8317,1.8538,0;.8707,10.7563,0;-4.1998,7.8581,0;-.1337,8.5646,0;-1.7988,8.0771,0;-.8675,.4975,0;-1.1061,8.7983,0;.1487,7.5999,0;-1.5164,7.1124,0;;-.5412,6.8689,0;.8675,.4975,0;-1.5589,3.3794,0;.8675,1.5027,0;-3.1574,3.6543,0;-.8675,1.5027,0;-1.7037,4.3688,0;-2.4577,2.9376,0;-3.9887,4.21,0;-2.4473,-1.3237,0;1.4725,3.1448,0;.933,11.7544,0;-5.0965,7.4156,0;1.7039,10.2034,0;-4.1346,8.856,0;-.0248,10.3112,0;-3.3682,7.3027,0;-1.4629,-1.1481,0;-4.7606,2.224,0;2.4077,-2.875,0;0,2.0104,0;-2.6888,4.5429,0;-2.5614,9.7702,0;1.7158,8.3789,0;.917,5.9013,0;2.5912,.7997,0;-1.9245,2.0916,0;1.8182,4.0831,0;.999,-2.7504,0;2.5323,-1.4663,0;-1.6356,5.3665,0;-1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.7598,1.359,0;.3632,8.6201,0;-2.0942,8.4805,0;-1.36,.5838,0;-.9057,9.2564,0;.4464,7.1982,0;-2.0134,7.0583,0;-.321,-.3833,0;-.7429,6.4114,0;1.0376,.0273,0;-1.0744,3.5027,0;1.3597,1.4149,0;-3.477,3.2697,0;-1.3597,1.4149,0;-1.2041,4.3881,0;-3.7109,4.6257,0;-4.2666,3.7944,0;-4.4044,4.4879,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3807,11.9769,0;-5.1291,6.9166,0;1.6728,9.7043,0;2.1517,10.4259,0;-4.5504,9.1336,0;-3.6862,9.0772,0;-.4414,10.5877,0;-3.4007,6.8038,0;-1.1407,-1.5305,0;-2.5288,10.2691,0;2.1324,8.1024,0;.8859,5.4022,0;2.7627,1.2694,0;-2.1576,1.6492,0;1.4983,4.4674,0;1.0853,-3.2429,0;2.4459,-.9738,0;

Duplicates ChEBI15715_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.sdf

Formula	C₂₁H₄₀N₇O₁₅P
MW	661.56
InChIKey	BFUAJTIVTIKBSB-UXOKNKRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	22
HB_Donor	13
HB_Acceptor	10
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-9.07
logP	-4.852
PSA	387.77
MR	141.341
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.80336
PM7_Total_Energy_ev	-9028.45434
PM7_Electronic_Energy_ev	-101186.26955
PM7_Dipole_Debye	6.40544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	506.5
PM7_COSMO_Volue_cubic_ang	709.57
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.925861130434783
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-diguanidino-3,5,6-trihydroxy-cyclohexoxy]-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-4-yl] dihydrogen phosphate
SMILES	C(=O)C1(C(C(OC1C)OC2C(C(C(C(C2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)O)OP(=O)(O)O)NC)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)NC
InChI	1/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/f/h22,24,27-28,36-37H,23,25H2
InChI_3D	1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,30,39,40,32,31,41,42,43,44/E:(22,23)(24,25)(36,37,38)/F:19,20,21,1,15,14,4,5,6,12,7,8,11,9,10,13,16,17,2,3,18,22,24,23,25,28,26,27,38,29,36,33,34,35,37,39,40,30,32,31,41,42,43,44/E:(36,37)/rA:84cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s5;s6;s8s9;s10;;s12;;s6;s13;s1s13s15;s15;;s14;w2;w3;s2;s3;s2s4;s3s5;s6s20;d1;;s14s16;s15s17;s7;s8;s11;s12;s18;s21;;;s9s17;s13s16;s10;d30s39s40s43;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;s38;s39;s40;/rC:-3.8317,1.8538,0;.8707,10.7563,0;-4.1998,7.8581,0;-.1337,8.5646,0;-1.7988,8.0771,0;-.8675,.4975,0;-1.1061,8.7983,0;.1487,7.5999,0;-1.5164,7.1124,0;;-.5412,6.8689,0;.8675,.4975,0;-1.5589,3.3794,0;.8675,1.5027,0;-3.1574,3.6543,0;-.8675,1.5027,0;-1.7037,4.3688,0;-2.4577,2.9376,0;-3.9887,4.21,0;-2.4473,-1.3237,0;1.4725,3.1448,0;.933,11.7544,0;-5.0965,7.4156,0;1.7039,10.2034,0;-4.1346,8.856,0;-.0248,10.3112,0;-3.3682,7.3027,0;-1.4629,-1.1481,0;-4.7606,2.224,0;2.4077,-2.875,0;0,2.0104,0;-2.6888,4.5429,0;-2.5614,9.7702,0;1.7158,8.3789,0;.917,5.9013,0;2.5912,.7997,0;-1.9245,2.0916,0;1.8182,4.0831,0;.999,-2.7504,0;2.5323,-1.4663,0;-1.6356,5.3665,0;-1.2132,2.441,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-3.7598,1.359,0;.3632,8.6201,0;-2.0942,8.4805,0;-1.36,.5838,0;-.9057,9.2564,0;.4464,7.1982,0;-2.0134,7.0583,0;-.321,-.3833,0;-.7429,6.4114,0;1.0376,.0273,0;-1.0744,3.5027,0;1.3597,1.4149,0;-3.477,3.2697,0;-1.3597,1.4149,0;-1.2041,4.3881,0;-3.7109,4.6257,0;-4.2666,3.7944,0;-4.4044,4.4879,0;-2.5351,-.8314,0;-2.3595,-1.8159,0;-2.9396,-1.4114,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3807,11.9769,0;-5.1291,6.9166,0;1.6728,9.7043,0;2.1517,10.4259,0;-4.5504,9.1336,0;-3.6862,9.0772,0;-.4414,10.5877,0;-3.4007,6.8038,0;-1.1407,-1.5305,0;-2.5288,10.2691,0;2.1324,8.1024,0;.8859,5.4022,0;2.7627,1.2694,0;-2.1576,1.6492,0;1.4983,4.4674,0;1.0853,-3.2429,0;2.4459,-.9738,0;
Duplicates	ChEBI15715_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15715_s0_p0.sdf