CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27602_s0 (7715)

Formula C₁₂H₂₆O₁₆P₂

MW 488.28

InChIKey CVGGAOGCVJSXBB-OTJKMEOQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -4.86

logP -4.2324

PSA 281.98

MR 90.8922

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -820.21623

PM7_Total_Energy_ev -6906.2438

PM7_Electronic_Energy_ev -57591.07306

PM7_Dipole_Debye 6.1605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 384.45

PM7_COSMO_Volue_cubic_ang 490.19

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.6791308342133053

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-3-phosphonooxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] hydrogen phosphate

SMILES C1(C(C(OC(C1O)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)CO)O)O

Canonical_SMILES OC[C@@H](CO[P@](=O)(OC[C@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(O)O)O)O

InChI 1/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/f/h19-20,22H

InChI_3D 1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6-,7+,8+,9+,10-,11+,12-/m0/s1

AuxInfo 1/1/N:7,6,8,9,10,11,12,4,2,1,3,5,20,19,21,17,16,18,13,22,23,14,24,26,27,28,25,15,29,30/E:(19,20,21)(22,23)/F:7,6,8,9,10,11,12,4,2,1,3,5,20,19,21,17,16,18,22,23,13,24,14,26,27,28,25,15,29,30/E:(19,20)/rA:56cCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s7s8;s9s10;;;s4s5;s1;s2;s3;s6;s7;s11;;;;s5s12;s9;s8;s10;d13s22s23s26;d14s24s27s28;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;5.7568,6.0956,0;5.0654,4.2189,0;.6206,3.7251,0;2.4973,3.0337,0;5.4111,5.1573,0;1.5589,3.3794,0;-2.1944,4.7622,0;5.3123,1.9965,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;6.1025,7.0339,0;6.3494,4.8115,0;-1.6018,3.4782,0;-.9104,5.3549,0;4.0282,1.4039,0;1.2132,2.441,0;-.3178,4.0708,0;4.7197,3.2806,0;3.4356,2.688,0;-1.2561,4.4165,0;4.3739,2.3422,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.2876,6.2685,0;6.226,5.9227,0;5.5345,4.0461,0;4.5962,4.3918,0;.7934,4.1943,0;.4477,3.2559,0;2.6701,3.5028,0;2.3244,2.5645,0;4.9419,5.3301,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;5.7826,7.4182,0;6.7337,5.1314,0;-2.0945,3.3933,0;-.4176,5.4397,0;4.3481,1.0196,0;

Duplicates ChEBI27602_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.sdf

Formula	C₁₂H₂₆O₁₆P₂
MW	488.28
InChIKey	CVGGAOGCVJSXBB-OTJKMEOQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-4.86
logP	-4.2324
PSA	281.98
MR	90.8922
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-820.21623
PM7_Total_Energy_ev	-6906.2438
PM7_Electronic_Energy_ev	-57591.07306
PM7_Dipole_Debye	6.1605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	384.45
PM7_COSMO_Volue_cubic_ang	490.19
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.6791308342133053
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-3-phosphonooxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] hydrogen phosphate
SMILES	C1(C(C(OC(C1O)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)CO)O)O
Canonical_SMILES	OC[C@@H](CO[P@](=O)(OC[C@H](O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COP(=O)(O)O)O)O
InChI	1/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/f/h19-20,22H
InChI_3D	1S/C12H26O16P2/c13-1-6(15)3-25-30(22,23)26-5-7(4-24-29(19,20)21)27-12-11(18)10(17)9(16)8(2-14)28-12/h6-18H,1-5H2,(H,22,23)(H2,19,20,21)/t6-,7+,8+,9+,10-,11+,12-/m0/s1
AuxInfo	1/1/N:7,6,8,9,10,11,12,4,2,1,3,5,20,19,21,17,16,18,13,22,23,14,24,26,27,28,25,15,29,30/E:(19,20,21)(22,23)/F:7,6,8,9,10,11,12,4,2,1,3,5,20,19,21,17,16,18,22,23,13,24,14,26,27,28,25,15,29,30/E:(19,20)/rA:56cCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;;;s7s8;s9s10;;;s4s5;s1;s2;s3;s6;s7;s11;;;;s5s12;s9;s8;s10;d13s22s23s26;d14s24s27s28;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;5.7568,6.0956,0;5.0654,4.2189,0;.6206,3.7251,0;2.4973,3.0337,0;5.4111,5.1573,0;1.5589,3.3794,0;-2.1944,4.7622,0;5.3123,1.9965,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;6.1025,7.0339,0;6.3494,4.8115,0;-1.6018,3.4782,0;-.9104,5.3549,0;4.0282,1.4039,0;1.2132,2.441,0;-.3178,4.0708,0;4.7197,3.2806,0;3.4356,2.688,0;-1.2561,4.4165,0;4.3739,2.3422,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.2876,6.2685,0;6.226,5.9227,0;5.5345,4.0461,0;4.5962,4.3918,0;.7934,4.1943,0;.4477,3.2559,0;2.6701,3.5028,0;2.3244,2.5645,0;4.9419,5.3301,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;5.7826,7.4182,0;6.7337,5.1314,0;-2.0945,3.3933,0;-.4176,5.4397,0;4.3481,1.0196,0;
Duplicates	ChEBI27602_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27602_s0.sdf