CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194492_s0 (107697)

Formula C₁₉H₃₀N₄O₁₄P

MW 569.44

InChIKey BUFVUXUWHKVIRE-KRNLLZBBNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -6.25

logP -2.3352

PSA 303.18

MR 121.583

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -683.84669

PM7_Total_Energy_ev -7798.58945

PM7_Electronic_Energy_ev -68796.41694

PM7_Dipole_Debye 33.09837

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.66

PM7_LUMO_Energy_ev 6.083

PM7_COSMO_Area_square_ang 515.62

PM7_COSMO_Volue_cubic_ang 618.4

PM7_Electron_Affinity_ev -6.083

PM7_Ionization_Energy_ev -0.66

PM7_Energy_Gap_ev 5.423

PM7_Global_Hardness_ev 2.7115

PM7_Global_Softness_ev 0.36879955744053106

PM7_Chemical_Potential_ev 3.3715

PM7_Electronigativity_ev -3.3715

PM7_Back_Donation_Energy_ev -0.677875

PM7_Electrophilicity_ev 2.0960745436105475

OPENEYE_Name (4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(phosphonatooxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoate

SMILES C(=O)(C)NC1C(C(C(OC1O)COP(=O)([O-])[O-])O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)[O-])C)C

Canonical_SMILES CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)O)COP(=O)(O)O

InChI 1/C19H33N4O14P/c1-7(17(29)23-10(16(20)28)4-5-12(25)26)21-18(30)8(2)36-15-13(22-9(3)24)19(31)37-11(14(15)27)6-35-38(32,33)34/h7-8,10-11,13-15,19,27,31H,4-6H2,1-3H3,(H2,20,28)(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H2,32,33,34)/p-3/fC19H30N4O14P/h21-23H,20H2/q-3

InChI_3D 1S/C19H33N4O14P/c1-7(17(29)23-10(16(20)28)4-5-12(25)26)21-18(30)8(2)36-15-13(22-9(3)24)19(31)37-11(14(15)27)6-35-38(32,33)34/h7-8,10-11,13-15,19,27,31H,4-6H2,1-3H3,(H2,20,28)(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H2,32,33,34)/t7-,8+,10+,11+,13+,14+,15+,19-/m0/s1

AuxInfo 1/1/N:12,13,11,16,14,15,18,19,1,17,9,5,6,8,7,2,3,4,10,20,23,21,22,27,24,31,34,28,29,30,35,25,26,32,37,36,33,38/E:(25,26)(32,33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s1;;;s5;s9;s14;s2s16;s3s12;s4s13;s2;s1s6;s3s17;s4s18;s5;;;d1;d2;d3;d4;d5;;s9s10;s8;s10;s7s19;s15;s25s26d32s37;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s23;s34;s35;/rC:-2.4473,-1.3237,0;.098,-6.9171,0;.5655,-4.5691,0;.5174,-2.1754,0;2.9154,-7.1664,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-.7186,-3.0357,0;2.0508,-.8913,0;2.2733,-6.3997,0;1.4725,3.1448,0;1.6313,-5.633,0;.8646,-6.2751,0;-.0765,-3.8024,0;1.2841,-1.5333,0;.2706,-7.9021,0;-1.4629,-1.1481,0;.2226,-5.5084,0;.6901,-3.1604,0;3.9004,-6.9937,0;2.5096,5.9598,0;3.1023,4.6758,0;-2.7875,-2.264,0;-.8414,-6.5742,0;1.5505,-4.3964,0;-.4219,-1.8324,0;2.5724,-8.1057,0;1.2256,5.3672,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;.642,-.7667,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.3353,-2.7147,0;-1.1019,-3.3568,0;-1.0396,-2.6524,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.89,-6.7207,0;2.6567,-6.0787,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3103,-5.2497,0;2.0146,-5.312,0;1.1856,-6.6584,0;-.4599,-4.1234,0;1.6051,-1.9167,0;.7403,-8.0736,0;-.1127,-8.2231,0;-1.1407,-1.5305,0;-.2699,-5.5948,0;1.1598,-3.3318,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates ChEBI194492_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.sdf

Formula	C₁₉H₃₀N₄O₁₄P
MW	569.44
InChIKey	BUFVUXUWHKVIRE-KRNLLZBBNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-6.25
logP	-2.3352
PSA	303.18
MR	121.583
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-683.84669
PM7_Total_Energy_ev	-7798.58945
PM7_Electronic_Energy_ev	-68796.41694
PM7_Dipole_Debye	33.09837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.66
PM7_LUMO_Energy_ev	6.083
PM7_COSMO_Area_square_ang	515.62
PM7_COSMO_Volue_cubic_ang	618.4
PM7_Electron_Affinity_ev	-6.083
PM7_Ionization_Energy_ev	-0.66
PM7_Energy_Gap_ev	5.423
PM7_Global_Hardness_ev	2.7115
PM7_Global_Softness_ev	0.36879955744053106
PM7_Chemical_Potential_ev	3.3715
PM7_Electronigativity_ev	-3.3715
PM7_Back_Donation_Energy_ev	-0.677875
PM7_Electrophilicity_ev	2.0960745436105475
OPENEYE_Name	(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-dihydroxy-6-(phosphonatooxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoate
SMILES	C(=O)(C)NC1C(C(C(OC1O)COP(=O)([O-])[O-])O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)[O-])C)C
Canonical_SMILES	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)O)COP(=O)(O)O
InChI	1/C19H33N4O14P/c1-7(17(29)23-10(16(20)28)4-5-12(25)26)21-18(30)8(2)36-15-13(22-9(3)24)19(31)37-11(14(15)27)6-35-38(32,33)34/h7-8,10-11,13-15,19,27,31H,4-6H2,1-3H3,(H2,20,28)(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H2,32,33,34)/p-3/fC19H30N4O14P/h21-23H,20H2/q-3
InChI_3D	1S/C19H33N4O14P/c1-7(17(29)23-10(16(20)28)4-5-12(25)26)21-18(30)8(2)36-15-13(22-9(3)24)19(31)37-11(14(15)27)6-35-38(32,33)34/h7-8,10-11,13-15,19,27,31H,4-6H2,1-3H3,(H2,20,28)(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H2,32,33,34)/t7-,8+,10+,11+,13+,14+,15+,19-/m0/s1
AuxInfo	1/1/N:12,13,11,16,14,15,18,19,1,17,9,5,6,8,7,2,3,4,10,20,23,21,22,27,24,31,34,28,29,30,35,25,26,32,37,36,33,38/E:(25,26)(32,33,34)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCNNNNO-O-O-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6;s1;;;s5;s9;s14;s2s16;s3s12;s4s13;s2;s1s6;s3s17;s4s18;s5;;;d1;d2;d3;d4;d5;;s9s10;s8;s10;s7s19;s15;s25s26d32s37;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s23;s34;s35;/rC:-2.4473,-1.3237,0;.098,-6.9171,0;.5655,-4.5691,0;.5174,-2.1754,0;2.9154,-7.1664,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;-.7186,-3.0357,0;2.0508,-.8913,0;2.2733,-6.3997,0;1.4725,3.1448,0;1.6313,-5.633,0;.8646,-6.2751,0;-.0765,-3.8024,0;1.2841,-1.5333,0;.2706,-7.9021,0;-1.4629,-1.1481,0;.2226,-5.5084,0;.6901,-3.1604,0;3.9004,-6.9937,0;2.5096,5.9598,0;3.1023,4.6758,0;-2.7875,-2.264,0;-.8414,-6.5742,0;1.5505,-4.3964,0;-.4219,-1.8324,0;2.5724,-8.1057,0;1.2256,5.3672,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;.642,-.7667,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-.3353,-2.7147,0;-1.1019,-3.3568,0;-1.0396,-2.6524,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.89,-6.7207,0;2.6567,-6.0787,0;1.0033,3.3177,0;1.9417,2.9719,0;1.3103,-5.2497,0;2.0146,-5.312,0;1.1856,-6.6584,0;-.4599,-4.1234,0;1.6051,-1.9167,0;.7403,-8.0736,0;-.1127,-8.2231,0;-1.1407,-1.5305,0;-.2699,-5.5948,0;1.1598,-3.3318,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	ChEBI194492_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194492_s0.sdf