CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16802_t1 (5909)

Formula C₇H₁₄O₇

MW 210.18

InChIKey YPZMPEPLWKRVLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.24

logP -4.0179

PSA 138.45

MR 42.9338

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.89653

PM7_Total_Energy_ev -3115.62001

PM7_Electronic_Energy_ev -17218.68047

PM7_Dipole_Debye 5.70389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.295

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 223.23

PM7_COSMO_Volue_cubic_ang 239.82

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 10.295

PM7_Energy_Gap_ev 10.169

PM7_Global_Hardness_ev 5.0845

PM7_Global_Softness_ev 0.1966761726816796

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -1.271125

PM7_Electrophilicity_ev 2.669811215458747

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R},6~{R})-2,3,4,5,6,7-hexahydroxyheptanal

SMILES C(C=O)(C(C(C(C(CO)O)O)O)O)O

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

InChI 1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2

InChI_3D 1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4+,5+,6+,7-/m0/s1

AuxInfo 1/0/N:2,3,1,5,4,7,6,9,10,8,12,11,14,13/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;s1;d2;s3;s4;s5;s6;s7;s1;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;1,0,0;-5,0,0;-1,0,0;-4,0,0;-2,0,0;-3,0,0;0,-1,0;1.5,-.866,0;-6,0,0;-1,1,0;-4,-1,0;-2,-1,0;-3,1,0;0,.5,0;1.25,.433,0;-5,.5,0;-5,-.5,0;-1,-.5,0;-4,.5,0;-2,.5,0;-3,-.5,0;.433,-1.25,0;-6.25,.433,0;-.567,1.25,0;-4.433,-1.25,0;-1.567,-1.25,0;-3.433,1.25,0;

Duplicates ChEBI16802_t1;ChEBI78363_t1;ChEBI167607_s0_t1;ChEBI177911;ChEBI192772_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.sdf

Formula	C₇H₁₄O₇
MW	210.18
InChIKey	YPZMPEPLWKRVLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.24
logP	-4.0179
PSA	138.45
MR	42.9338
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.89653
PM7_Total_Energy_ev	-3115.62001
PM7_Electronic_Energy_ev	-17218.68047
PM7_Dipole_Debye	5.70389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.295
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	223.23
PM7_COSMO_Volue_cubic_ang	239.82
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	10.295
PM7_Energy_Gap_ev	10.169
PM7_Global_Hardness_ev	5.0845
PM7_Global_Softness_ev	0.1966761726816796
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-1.271125
PM7_Electrophilicity_ev	2.669811215458747
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-2,3,4,5,6,7-hexahydroxyheptanal
SMILES	C(C=O)(C(C(C(C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
InChI	1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2
InChI_3D	1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4+,5+,6+,7-/m0/s1
AuxInfo	1/0/N:2,3,1,5,4,7,6,9,10,8,12,11,14,13/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;s1;d2;s3;s4;s5;s6;s7;s1;s2;s3;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;1,0,0;-5,0,0;-1,0,0;-4,0,0;-2,0,0;-3,0,0;0,-1,0;1.5,-.866,0;-6,0,0;-1,1,0;-4,-1,0;-2,-1,0;-3,1,0;0,.5,0;1.25,.433,0;-5,.5,0;-5,-.5,0;-1,-.5,0;-4,.5,0;-2,.5,0;-3,-.5,0;.433,-1.25,0;-6.25,.433,0;-.567,1.25,0;-4.433,-1.25,0;-1.567,-1.25,0;-3.433,1.25,0;
Duplicates	ChEBI16802_t1;ChEBI78363_t1;ChEBI167607_s0_t1;ChEBI177911;ChEBI192772_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16802_t1.sdf