CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15770 (5158)

Formula C₄H₁₁O₇P

MW 202.1

InChIKey QRDCEYBRRFPBMZ-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.61

logP -2.1902

PSA 137.26

MR 36.8995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.11684

PM7_Total_Energy_ev -2885.68269

PM7_Electronic_Energy_ev -13743.50334

PM7_Dipole_Debye 4.33384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 201.99

PM7_COSMO_Volue_cubic_ang 208.72

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 3.042716896831844

OPENEYE_Name [(2~{R},3~{S})-2,3,4-trihydroxybutyl] dihydrogen phosphate

SMILES C(C(C(COP(=O)(O)O)O)O)O

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

InChI 1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,11,12/E:(8,9,10)/F:1,2,3,4,6,7,8,9,10,5,11,12/E:(8,9)/rA:23cCCCCOOOOOOOPHHHHHHHHHHH/rB:;s1;s2s3;;s1;s3;s4;;;s2;d5s9s10s11;s1;s1;s2;s2;s3;s4;s6;s7;s8;s9;s10;/rC:;3,0,0;1,0,0;2,0,0;6,0,0;-1,0,0;1,1,0;2,-1,0;5,-1,0;5,1,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;2.433,-1.25,0;5.433,-1.25,0;4.567,1.25,0;

Duplicates ChEBI15770;ChEBI63319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.sdf

Formula	C₄H₁₁O₇P
MW	202.1
InChIKey	QRDCEYBRRFPBMZ-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.61
logP	-2.1902
PSA	137.26
MR	36.8995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.11684
PM7_Total_Energy_ev	-2885.68269
PM7_Electronic_Energy_ev	-13743.50334
PM7_Dipole_Debye	4.33384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	201.99
PM7_COSMO_Volue_cubic_ang	208.72
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	3.042716896831844
OPENEYE_Name	[(2~{R},3~{S})-2,3,4-trihydroxybutyl] dihydrogen phosphate
SMILES	C(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,11,12/E:(8,9,10)/F:1,2,3,4,6,7,8,9,10,5,11,12/E:(8,9)/rA:23cCCCCOOOOOOOPHHHHHHHHHHH/rB:;s1;s2s3;;s1;s3;s4;;;s2;d5s9s10s11;s1;s1;s2;s2;s3;s4;s6;s7;s8;s9;s10;/rC:;3,0,0;1,0,0;2,0,0;6,0,0;-1,0,0;1,1,0;2,-1,0;5,-1,0;5,1,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;3,.5,0;3,-.5,0;1,-.5,0;2,.5,0;-1.25,-.433,0;.567,1.25,0;2.433,-1.25,0;5.433,-1.25,0;4.567,1.25,0;
Duplicates	ChEBI15770;ChEBI63319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15770.sdf