CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16143_s0_p7 (5420)

Formula C₇H₁₅N₃O₈P

MW 300.18

InChIKey LQSANMIGNWXLNF-HDVBOULPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -7.07

logP -2.8217

PSA 221.56

MR 60.4308

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.55516

PM7_Total_Energy_ev -4160.58926

PM7_Electronic_Energy_ev -27104.3133

PM7_Dipole_Debye 33.78281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.03

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 258.01

PM7_COSMO_Volue_cubic_ang 292.76

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 3.03

PM7_Energy_Gap_ev 4.036

PM7_Global_Hardness_ev 2.018

PM7_Global_Softness_ev 0.49554013875123887

PM7_Chemical_Potential_ev -1.012

PM7_Electronigativity_ev 1.012

PM7_Back_Donation_Energy_ev -0.5045

PM7_Electrophilicity_ev 0.2537522299306244

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

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O

Canonical_SMILES NC(=[NH2])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)/p-1/fC7H15N3O8P/h10H,8-9H2/q-1

InChI_3D 1S/C7H17N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,10-14H,8-9H2,(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:m/E:m/rA:34cCCCCCCCN+NNOOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;d1;s1;s1s2;;s3;s4;s5;s6;;;s7;d11s16s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s12;s13;s14;s15;s8;/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;-1.007,4.7578,0;-2.5366,3.4692,0;-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;-.5253,-2.0704,0;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;-.3758,-2.9234,0;

Duplicates ChEBI16143_s0_p7;ChEBI57656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.sdf

Formula	C₇H₁₅N₃O₈P
MW	300.18
InChIKey	LQSANMIGNWXLNF-HDVBOULPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-7.07
logP	-2.8217
PSA	221.56
MR	60.4308
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.55516
PM7_Total_Energy_ev	-4160.58926
PM7_Electronic_Energy_ev	-27104.3133
PM7_Dipole_Debye	33.78281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.03
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	258.01
PM7_COSMO_Volue_cubic_ang	292.76
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	3.03
PM7_Energy_Gap_ev	4.036
PM7_Global_Hardness_ev	2.018
PM7_Global_Softness_ev	0.49554013875123887
PM7_Chemical_Potential_ev	-1.012
PM7_Electronigativity_ev	1.012
PM7_Back_Donation_Energy_ev	-0.5045
PM7_Electrophilicity_ev	0.2537522299306244
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-4-[[amino(azaniumylidene)methyl]amino]-2,3,5,6-tetrahydroxy-cyclohexyl] phosphate
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O
Canonical_SMILES	NC(=[NH2])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)/p-1/fC7H15N3O8P/h10H,8-9H2/q-1
InChI_3D	1S/C7H17N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,10-14H,8-9H2,(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:m/E:m/rA:34cCCCCCCCN+NNOOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;d1;s1;s1s2;;s3;s4;s5;s6;;;s7;d11s16s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s12;s13;s14;s15;s8;/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;-1.007,4.7578,0;-2.5366,3.4692,0;-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;-.5253,-2.0704,0;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;-.3758,-2.9234,0;
Duplicates	ChEBI16143_s0_p7;ChEBI57656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16143_s0_p7.sdf