CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16143_s0_p0 (5419)

Formula C₇H₁₆N₃O₈P

MW 301.19

InChIKey LQSANMIGNWXLNF-AKIXFIBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.74

logP -3.0359

PSA 219.39

MR 59.4681

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.17229

PM7_Total_Energy_ev -4174.77759

PM7_Electronic_Energy_ev -27058.21691

PM7_Dipole_Debye 2.57949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 269.11

PM7_COSMO_Volue_cubic_ang 303.6

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.2222914979757085

OPENEYE_Name [(2~{R},3~{S},5~{R},6~{S})-4-guanidino-2,3,5,6-tetrahydroxy-cyclohexyl] dihydrogen phosphate

SMILES C(=N)(N)NC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O

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

InChI 1/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/f/h8,10,15-16H,9H2

InChI_3D 1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,12,13,14,15,11,16,17,18,19/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16,17)/F:2,3,4,5,6,7,1,8,9,10,12,13,14,15,16,17,11,18,19/E:(2,3)(4,5)(11,12)(13,14)(15,16)/rA:35cCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;w1;s1;s1s2;;s3;s4;s5;s6;;;s7;d11s16s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3758,-2.9234,0;1.9152,-2.9613,0;1.2512,-3.5174,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;

Duplicates ChEBI16143_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.sdf

Formula	C₇H₁₆N₃O₈P
MW	301.19
InChIKey	LQSANMIGNWXLNF-AKIXFIBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.74
logP	-3.0359
PSA	219.39
MR	59.4681
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.17229
PM7_Total_Energy_ev	-4174.77759
PM7_Electronic_Energy_ev	-27058.21691
PM7_Dipole_Debye	2.57949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	269.11
PM7_COSMO_Volue_cubic_ang	303.6
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.2222914979757085
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-4-guanidino-2,3,5,6-tetrahydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C(=N)(N)NC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O
Canonical_SMILES	NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O
InChI	1/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/f/h8,10,15-16H,9H2
InChI_3D	1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,12,13,14,15,11,16,17,18,19/E:(2,3)(4,5)(8,9)(11,12)(13,14)(15,16,17)/F:2,3,4,5,6,7,1,8,9,10,12,13,14,15,16,17,11,18,19/E:(2,3)(4,5)(11,12)(13,14)(15,16)/rA:35cCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;w1;s1;s1s2;;s3;s4;s5;s6;;;s7;d11s16s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s12;s13;s14;s15;s16;s17;/rC:.7807,-2.281,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2043,-2.4537,0;1.4227,-3.0477,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3758,-2.9234,0;1.9152,-2.9613,0;1.2512,-3.5174,0;1.6161,-1.2553,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;
Duplicates	ChEBI16143_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p0.sdf