CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17052 (6105)

Formula C₇H₁₁O₈P

MW 254.13

InChIKey QYOJSKGCWNAKGW-MSCSSKODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP -1.3992

PSA 154.33

MR 49.3425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.48057

PM7_Total_Energy_ev -3549.29597

PM7_Electronic_Energy_ev -19668.467

PM7_Dipole_Debye 1.37766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 233.67

PM7_COSMO_Volue_cubic_ang 251.52

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 3.382921840839528

OPENEYE_Name (3~{R},4~{S},5~{R})-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1OP(=O)(O)O)O)O)C(=O)O

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

InChI 1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H

InChI_3D 1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1

AuxInfo 1/1/N:4,1,2,6,5,7,3,11,12,8,10,9,13,14,15,16/E:(10,11)(12,13,14)/F:4,1,2,6,5,7,3,11,12,10,8,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCCOOOOOOOOPHHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;d3;;s3;s6;s7;;;s5;d9s13s14s15;s1;s4;s4;s5;s6;s7;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;-3.8209,.9759,0;.866,-1.5,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.6608,.1671,0;-3.012,2.136,0;-1.852,1.3271,0;-2.8364,1.1515,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.0432,-.1551,0;-2.6296,2.4581,0;

Duplicates ChEBI17052

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.sdf

Formula	C₇H₁₁O₈P
MW	254.13
InChIKey	QYOJSKGCWNAKGW-MSCSSKODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	-1.3992
PSA	154.33
MR	49.3425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.48057
PM7_Total_Energy_ev	-3549.29597
PM7_Electronic_Energy_ev	-19668.467
PM7_Dipole_Debye	1.37766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	233.67
PM7_COSMO_Volue_cubic_ang	251.52
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	3.382921840839528
OPENEYE_Name	(3~{R},4~{S},5~{R})-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1OP(=O)(O)O)O)O)C(=O)O
Canonical_SMILES	O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O
InChI	1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H
InChI_3D	1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
AuxInfo	1/1/N:4,1,2,6,5,7,3,11,12,8,10,9,13,14,15,16/E:(10,11)(12,13,14)/F:4,1,2,6,5,7,3,11,12,10,8,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCCOOOOOOOOPHHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;d3;;s3;s6;s7;;;s5;d9s13s14s15;s1;s4;s4;s5;s6;s7;s10;s11;s12;s13;s14;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;-3.8209,.9759,0;.866,-1.5,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.6608,.1671,0;-3.012,2.136,0;-1.852,1.3271,0;-2.8364,1.1515,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.0432,-.1551,0;-2.6296,2.4581,0;
Duplicates	ChEBI17052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17052.sdf