CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190271_p7 (104364)

Formula C₁₃H₂₃NO₁₁P

MW 400.3

InChIKey JBYXEZRFRSOZOE-HZVLGUJPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.78

logP -5.4681

PSA 223.79

MR 84.0903

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.83139

PM7_Total_Energy_ev -5517.57765

PM7_Electronic_Energy_ev -41801.22997

PM7_Dipole_Debye 51.44155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.52

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 351.98

PM7_COSMO_Volue_cubic_ang 415.35

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 2.52

PM7_Energy_Gap_ev 2.457

PM7_Global_Hardness_ev 1.2285

PM7_Global_Softness_ev 0.814000814000814

PM7_Chemical_Potential_ev -1.2915

PM7_Electronigativity_ev 1.2915

PM7_Back_Donation_Energy_ev -0.307125

PM7_Electrophilicity_ev 0.6788653846153846

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonio]tetrahydropyran-2-yl]methyl phosphate

SMILES C1=C(C(C(C(C1[NH2+]C2COC(C(C2O)O)COP(=O)([O-])[O-])O)O)O)CO

Canonical_SMILES OCC1=C[C@H]([NH2+][C@H]2CO[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/p-1/fC13H23NO11P/h14H/q-1

InChI_3D 1S/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/p+1/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1

AuxInfo 1/1/N:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,15,23,24,16,25,26/E:(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCN+OOOOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;;s3s11;s5;s7;s8;s9;s10;s12;;;s13;d15s23s24s25;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;s22;s14;/rC:-4.3149,.1019,0;-5.178,-.4031,0;-.8675,1.5027,0;-4.3149,1.1019,0;-6.05,.0969,0;-.8675,.4975,0;-5.1869,1.602,0;-6.0589,1.102,0;;.8675,.4975,0;.8675,1.5027,0;-5.1704,-2.1531,0;1.4725,3.1448,0;-2.5912,.7997,0;2.5096,5.9598,0;0,2.0104,0;-6.3875,-.8444,0;-6.3104,2.9437,0;-7.7808,.7898,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.1661,-3.1531,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-3.8812,-.1468,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-4.1448,1.5721,0;-6.543,.1804,0;-1.0376,.0273,0;-4.8659,1.9853,0;-6.2303,1.5717,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.6704,-2.1509,0;-5.6704,-2.1553,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.5049,1.2922,0;-6.8794,-.9336,0;-6.1389,3.4134,0;-8.1041,1.1712,0;.9521,-1.8113,0;2.9122,.4164,0;-4.732,-3.4012,0;-2.6776,.3072,0;

Duplicates ChEBI190271_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.sdf

Formula	C₁₃H₂₃NO₁₁P
MW	400.3
InChIKey	JBYXEZRFRSOZOE-HZVLGUJPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.78
logP	-5.4681
PSA	223.79
MR	84.0903
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.83139
PM7_Total_Energy_ev	-5517.57765
PM7_Electronic_Energy_ev	-41801.22997
PM7_Dipole_Debye	51.44155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.52
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	351.98
PM7_COSMO_Volue_cubic_ang	415.35
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	2.52
PM7_Energy_Gap_ev	2.457
PM7_Global_Hardness_ev	1.2285
PM7_Global_Softness_ev	0.814000814000814
PM7_Chemical_Potential_ev	-1.2915
PM7_Electronigativity_ev	1.2915
PM7_Back_Donation_Energy_ev	-0.307125
PM7_Electrophilicity_ev	0.6788653846153846
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonio]tetrahydropyran-2-yl]methyl phosphate
SMILES	C1=C(C(C(C(C1[NH2+]C2COC(C(C2O)O)COP(=O)([O-])[O-])O)O)O)CO
Canonical_SMILES	OCC1=C[C@H]([NH2+][C@H]2CO[C@@H]([C@H]([C@@H]2O)O)COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/p-1/fC13H23NO11P/h14H/q-1
InChI_3D	1S/C13H24NO11P/c15-2-5-1-6(10(17)13(20)9(5)16)14-7-3-24-8(12(19)11(7)18)4-25-26(21,22)23/h1,6-20H,2-4H2,(H2,21,22,23)/p+1/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
AuxInfo	1/1/N:1,12,3,13,2,4,6,11,5,7,9,10,8,14,22,17,18,20,21,19,15,23,24,16,25,26/E:(21,22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCN+OOOOOOOOO-O-OPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s4;s5s7;s6;s9;s10;s2;s11;s4s6;;s3s11;s5;s7;s8;s9;s10;s12;;;s13;d15s23s24s25;s1;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s17;s18;s19;s20;s21;s22;s14;/rC:-4.3149,.1019,0;-5.178,-.4031,0;-.8675,1.5027,0;-4.3149,1.1019,0;-6.05,.0969,0;-.8675,.4975,0;-5.1869,1.602,0;-6.0589,1.102,0;;.8675,.4975,0;.8675,1.5027,0;-5.1704,-2.1531,0;1.4725,3.1448,0;-2.5912,.7997,0;2.5096,5.9598,0;0,2.0104,0;-6.3875,-.8444,0;-6.3104,2.9437,0;-7.7808,.7898,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.1661,-3.1531,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-3.8812,-.1468,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-4.1448,1.5721,0;-6.543,.1804,0;-1.0376,.0273,0;-4.8659,1.9853,0;-6.2303,1.5717,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-4.6704,-2.1509,0;-5.6704,-2.1553,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.5049,1.2922,0;-6.8794,-.9336,0;-6.1389,3.4134,0;-8.1041,1.1712,0;.9521,-1.8113,0;2.9122,.4164,0;-4.732,-3.4012,0;-2.6776,.3072,0;
Duplicates	ChEBI190271_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190271_p7.sdf