CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28137_s0 (8052)

Formula C₇H₁₅O₁₀P

MW 290.16

InChIKey KMEJCSKJXSBBAN-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.68

logP -3.7435

PSA 186.95

MR 52.6151

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -496.35507

PM7_Total_Energy_ev -4193.71986

PM7_Electronic_Energy_ev -25654.58604

PM7_Dipole_Debye 6.47957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.249

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 261.45

PM7_COSMO_Volue_cubic_ang 287.56

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 10.249

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 3.5325920534150614

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate

SMILES C1(C(C(OC(C1O)OP(=O)(O)O)C(CO)O)O)O

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

InChI 1/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1

AuxInfo 1/1/N:6,7,1,2,3,4,5,13,14,10,11,12,8,15,16,9,17,18/E:(13,14,15)/F:6,7,1,2,3,4,5,13,14,10,11,12,15,16,8,9,17,18/E:(13,14)/rA:33cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;;s4s5;s1;s2;s3;s6;s7;;;s5;d8s15s16s17;s1;s2;s3;s4;s5;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.5592,.8443,0;-2.7659,2.1799,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.8814,1.2266,0;-2.3835,2.502,0;2.8816,3.3536,0;.2363,3.4052,0;

Duplicates ChEBI28137_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.sdf

Formula	C₇H₁₅O₁₀P
MW	290.16
InChIKey	KMEJCSKJXSBBAN-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.68
logP	-3.7435
PSA	186.95
MR	52.6151
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-496.35507
PM7_Total_Energy_ev	-4193.71986
PM7_Electronic_Energy_ev	-25654.58604
PM7_Dipole_Debye	6.47957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.249
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	261.45
PM7_COSMO_Volue_cubic_ang	287.56
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	10.249
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	3.5325920534150614
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC(C1O)OP(=O)(O)O)C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1
AuxInfo	1/1/N:6,7,1,2,3,4,5,13,14,10,11,12,8,15,16,9,17,18/E:(13,14,15)/F:6,7,1,2,3,4,5,13,14,10,11,12,15,16,8,9,17,18/E:(13,14)/rA:33cCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;;s4s5;s1;s2;s3;s6;s7;;;s5;d8s15s16s17;s1;s2;s3;s4;s5;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.5592,.8443,0;-2.7659,2.1799,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.8814,1.2266,0;-2.3835,2.502,0;2.8816,3.3536,0;.2363,3.4052,0;
Duplicates	ChEBI28137_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28137_s0.sdf