CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28333_s0_p7 (8164)

Formula C₂₁H₄₂N₇O₁₈P₂

MW 742.55

InChIKey CWOLTUKRSULKST-CQWZQSSVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 25

HB_Donor 15

HB_Acceptor 12

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -12.35

logP -5.9303

PSA 456.19

MR 156.396

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -802.37461

PM7_Total_Energy_ev -10118.35667

PM7_Electronic_Energy_ev -116285.72339

PM7_Dipole_Debye 15.69463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.72

PM7_LUMO_Energy_ev 1.224

PM7_COSMO_Area_square_ang 538.07

PM7_COSMO_Volue_cubic_ang 745.71

PM7_Electron_Affinity_ev -1.224

PM7_Ionization_Energy_ev 4.72

PM7_Energy_Gap_ev 5.944

PM7_Global_Hardness_ev 2.972

PM7_Global_Softness_ev 0.3364737550471063

PM7_Chemical_Potential_ev -1.748

PM7_Electronigativity_ev 1.748

PM7_Back_Donation_Energy_ev -0.743

PM7_Electrophilicity_ev 0.5140484522207268

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2,4-bis[[amino(azaniumylidene)methyl]amino]-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-(methylammonio)-4-phosphonatooxy-tetrahydropyran-2-yl]oxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-cyclohexyl] phosphate

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1OC2C(C(C(O2)C)(CO)O)OC3C(C(C(C(O3)CO)O)OP(=O)([O-])[O-])[NH2+]C)O)OP(=O)([O-])[O-])NC(=[NH2+])N)O

Canonical_SMILES C[NH2+][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(=[NH2])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)NC(=[NH2])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)/p-1/fC21H42N7O18P2/h26-28H,22-25H2/q-1

InChI_3D 1S/C21H45N7O18P2/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/h5-18,26-34H,3-4,22-25H2,1-2H3,(H2,35,36,37)(H2,38,39,40)/p+1/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:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOOO-O-O-O-OOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s4;s5;s7s8;s9;;s11;;s5;s12;s12s14;s14;;s13;s17;d1;d2;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;s22;s23;s28;/rC:-6.7665,-1.945,0;-3.7194,-6.9275,0;-4.546,-2.8841,0;-4.0094,-4.5341,0;-.8675,.4975,0;-4.7508,-3.863,0;-3.5901,-2.5733,0;-3.0535,-4.2232,0;;-2.839,-3.2412,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-5.3577,2.1289,0;-.8675,1.5027,0;-5.2402,.5134,0;-4.3858,1.887,0;-6.932,2.8932,0;-.5225,-1.4883,0;1.4725,3.1448,0;-4.1444,3.6203,0;-6.2384,-1.0958,0;-4.7188,-6.8919,0;-7.766,-1.9123,0;-3.2506,-7.8108,0;-6.2951,-2.8269,0;-3.1889,-6.0798,0;-1.4629,-1.1481,0;.6937,-4.3678,0;1.9261,-2.3,0;0,2.0104,0;-5.888,1.2757,0;-5.6792,-5.3464,0;-1.9124,-3.6174,0;2.5912,.7997,0;-3.3864,1.8541,0;1.8182,4.0831,0;-4.0065,4.6107,0;-.3441,-5.3285,0;-.267,-3.33,0;.5174,-2.1754,0;2.0508,-.8913,0;-4.4151,-1.0299,0;-2.5903,1.1954,0;-1.3048,-4.2907,0;.642,-.7667,0;-.3055,-4.3292,0;1.2841,-1.5333,0;-4.6162,-2.3891,0;-4.4039,-4.8413,0;-1.36,.5838,0;-5.2146,-3.6762,0;-3.1974,-2.2638,0;-2.9847,-4.7184,0;-.321,-.3833,0;-2.575,-2.8166,0;1.0376,.0273,0;-4.1748,.4077,0;1.3597,1.4149,0;-5.1873,2.5989,0;-1.0404,1.9719,0;-5.6535,.232,0;-7.1504,2.4435,0;-6.7136,3.343,0;-7.3818,3.1116,0;-.3524,-1.0181,0;-.6926,-1.9585,0;-.0523,-1.6584,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.6396,3.6893,0;-3.6492,3.5513,0;-5.7387,-1.1122,0;-4.9532,-6.4503,0;-8.0017,-1.4714,0;-8.03,-2.3369,0;-3.5158,-8.2346,0;-2.7509,-7.8286,0;-6.5591,-3.2515,0;-2.6892,-6.0976,0;-1.933,-.978,0;-6.1789,-5.3286,0;-1.8437,-4.1126,0;2.9122,.4164,0;-3.1223,2.2787,0;1.4983,4.4674,0;-4.4008,4.9181,0;-6.4742,-.6549,0;-4.984,-7.3157,0;-1.633,-1.6183,0;

Duplicates ChEBI28333_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.sdf

Formula	C₂₁H₄₂N₇O₁₈P₂
MW	742.55
InChIKey	CWOLTUKRSULKST-CQWZQSSVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	25
HB_Donor	15
HB_Acceptor	12
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-12.35
logP	-5.9303
PSA	456.19
MR	156.396
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-802.37461
PM7_Total_Energy_ev	-10118.35667
PM7_Electronic_Energy_ev	-116285.72339
PM7_Dipole_Debye	15.69463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.72
PM7_LUMO_Energy_ev	1.224
PM7_COSMO_Area_square_ang	538.07
PM7_COSMO_Volue_cubic_ang	745.71
PM7_Electron_Affinity_ev	-1.224
PM7_Ionization_Energy_ev	4.72
PM7_Energy_Gap_ev	5.944
PM7_Global_Hardness_ev	2.972
PM7_Global_Softness_ev	0.3364737550471063
PM7_Chemical_Potential_ev	-1.748
PM7_Electronigativity_ev	1.748
PM7_Back_Donation_Energy_ev	-0.743
PM7_Electrophilicity_ev	0.5140484522207268
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2,4-bis[[amino(azaniumylidene)methyl]amino]-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-(methylammonio)-4-phosphonatooxy-tetrahydropyran-2-yl]oxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-cyclohexyl] phosphate
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1OC2C(C(C(O2)C)(CO)O)OC3C(C(C(C(O3)CO)O)OP(=O)([O-])[O-])[NH2+]C)O)OP(=O)([O-])[O-])NC(=[NH2+])N)O
Canonical_SMILES	C[NH2+][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(=[NH2])N)[C@H](O)[C@H]([C@@H]([C@H]2O)OP(=O)(O)O)NC(=[NH2])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)/p-1/fC21H42N7O18P2/h26-28H,22-25H2/q-1
InChI_3D	1S/C21H45N7O18P2/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/h5-18,26-34H,3-4,22-25H2,1-2H3,(H2,35,36,37)(H2,38,39,40)/p+1/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:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCN+N+NNNNN+OOOOOOOOOOO-O-O-O-OOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3;s4;s5;s7s8;s9;;s11;;s5;s12;s12s14;s14;;s13;s17;d1;d2;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;s22;s23;s28;/rC:-6.7665,-1.945,0;-3.7194,-6.9275,0;-4.546,-2.8841,0;-4.0094,-4.5341,0;-.8675,.4975,0;-4.7508,-3.863,0;-3.5901,-2.5733,0;-3.0535,-4.2232,0;;-2.839,-3.2412,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-5.3577,2.1289,0;-.8675,1.5027,0;-5.2402,.5134,0;-4.3858,1.887,0;-6.932,2.8932,0;-.5225,-1.4883,0;1.4725,3.1448,0;-4.1444,3.6203,0;-6.2384,-1.0958,0;-4.7188,-6.8919,0;-7.766,-1.9123,0;-3.2506,-7.8108,0;-6.2951,-2.8269,0;-3.1889,-6.0798,0;-1.4629,-1.1481,0;.6937,-4.3678,0;1.9261,-2.3,0;0,2.0104,0;-5.888,1.2757,0;-5.6792,-5.3464,0;-1.9124,-3.6174,0;2.5912,.7997,0;-3.3864,1.8541,0;1.8182,4.0831,0;-4.0065,4.6107,0;-.3441,-5.3285,0;-.267,-3.33,0;.5174,-2.1754,0;2.0508,-.8913,0;-4.4151,-1.0299,0;-2.5903,1.1954,0;-1.3048,-4.2907,0;.642,-.7667,0;-.3055,-4.3292,0;1.2841,-1.5333,0;-4.6162,-2.3891,0;-4.4039,-4.8413,0;-1.36,.5838,0;-5.2146,-3.6762,0;-3.1974,-2.2638,0;-2.9847,-4.7184,0;-.321,-.3833,0;-2.575,-2.8166,0;1.0376,.0273,0;-4.1748,.4077,0;1.3597,1.4149,0;-5.1873,2.5989,0;-1.0404,1.9719,0;-5.6535,.232,0;-7.1504,2.4435,0;-6.7136,3.343,0;-7.3818,3.1116,0;-.3524,-1.0181,0;-.6926,-1.9585,0;-.0523,-1.6584,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.6396,3.6893,0;-3.6492,3.5513,0;-5.7387,-1.1122,0;-4.9532,-6.4503,0;-8.0017,-1.4714,0;-8.03,-2.3369,0;-3.5158,-8.2346,0;-2.7509,-7.8286,0;-6.5591,-3.2515,0;-2.6892,-6.0976,0;-1.933,-.978,0;-6.1789,-5.3286,0;-1.8437,-4.1126,0;2.9122,.4164,0;-3.1223,2.2787,0;1.4983,4.4674,0;-4.4008,4.9181,0;-6.4742,-.6549,0;-4.984,-7.3157,0;-1.633,-1.6183,0;
Duplicates	ChEBI28333_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28333_s0_p7.sdf