CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16879_s0_t1 (5975)

Formula C₉H₁₄O₅

MW 202.21

InChIKey FAWHPGNOXCOYEU-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 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.9446

PSA 72.83

MR 49.0448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.11138

PM7_Total_Energy_ev -2771.1709

PM7_Electronic_Energy_ev -15314.70663

PM7_Dipole_Debye 4.51209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 239.51

PM7_COSMO_Volue_cubic_ang 244.12

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 3.0255659449876435

OPENEYE_Name diethyl (~{Z})-2-hydroxy-3-methyl-but-2-enedioate

SMILES C(=C(C(=O)OCC)C)(C(=O)OCC)O

Canonical_SMILES CCOC(=O)/C(=C(/C(=O)OCC)C)/O

InChI 1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3

InChI_3D 1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3/b7-6-

AuxInfo 1/0/N:5,4,6,8,7,9,1,3,2,10,12,11,14,13/rA:28nCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;;;;;s4;s5;w1s3s6;s1;d2;d3;s2s7;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;1.5,.866,0;-2.5,-2.5981,0;2,3.4641,0;1.5,-.866,0;-2,-1.7321,0;1.5,2.5981,0;1,0,0;-.5,.866,0;0,-1.7321,0;2.5,.866,0;-1.5,-.866,0;1,1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.567,-1.9821,0;-2.433,-1.4821,0;1.067,2.8481,0;1.933,2.3481,0;-.25,1.299,0;

Duplicates ChEBI16879_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.sdf

Formula	C₉H₁₄O₅
MW	202.21
InChIKey	FAWHPGNOXCOYEU-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	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.9446
PSA	72.83
MR	49.0448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.11138
PM7_Total_Energy_ev	-2771.1709
PM7_Electronic_Energy_ev	-15314.70663
PM7_Dipole_Debye	4.51209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	239.51
PM7_COSMO_Volue_cubic_ang	244.12
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	3.0255659449876435
OPENEYE_Name	diethyl (~{Z})-2-hydroxy-3-methyl-but-2-enedioate
SMILES	C(=C(C(=O)OCC)C)(C(=O)OCC)O
Canonical_SMILES	CCOC(=O)/C(=C(/C(=O)OCC)C)/O
InChI	1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3
InChI_3D	1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h10H,4-5H2,1-3H3/b7-6-
AuxInfo	1/0/N:5,4,6,8,7,9,1,3,2,10,12,11,14,13/rA:28nCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:s1;;;;;s4;s5;w1s3s6;s1;d2;d3;s2s7;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;1.5,.866,0;-2.5,-2.5981,0;2,3.4641,0;1.5,-.866,0;-2,-1.7321,0;1.5,2.5981,0;1,0,0;-.5,.866,0;0,-1.7321,0;2.5,.866,0;-1.5,-.866,0;1,1.7321,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-2.75,-3.0311,0;2.433,3.2141,0;1.567,3.7141,0;2.25,3.8971,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.567,-1.9821,0;-2.433,-1.4821,0;1.067,2.8481,0;1.933,2.3481,0;-.25,1.299,0;
Duplicates	ChEBI16879_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16879_s0_t1.sdf