CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184434 (99153)

Formula C₇H₁₀O₂

MW 126.15

InChIKey BFUYPWNVMSXEQU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.5934

PSA 37.3

MR 36.5868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.6065

PM7_Total_Energy_ev -1585.09344

PM7_Electronic_Energy_ev -7074.65391

PM7_Dipole_Debye 1.82902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 175.65

PM7_COSMO_Volue_cubic_ang 170.49

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.4378738971379383

OPENEYE_Name (3~{Z})-4-methylhexa-3,5-dienoic acid

SMILES C=CC(=CCC(=O)O)C

Canonical_SMILES C/C(=C/CC(=O)O)/C=C

InChI 1/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/b6-4-

AuxInfo 1/1/N:1,6,2,3,7,4,5,8,9/E:(8,9)/F:1,6,2,3,7,4,5,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;;s2w3;;s4;s3s5;d5;s5;s1;s1;s2;s3;s6;s6;s6;s7;s7;s9;/rC:;1,0,0;1,1.7321,0;1.5,.866,0;2,3.4641,0;2.5,.866,0;1.5,2.5981,0;1.5,4.3301,0;3,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;2.5,1.366,0;3,.866,0;2.5,.366,0;1.933,2.3481,0;1.067,2.8481,0;3.25,3.8971,0;

Duplicates ChEBI184434

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	BFUYPWNVMSXEQU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.5934
PSA	37.3
MR	36.5868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.6065
PM7_Total_Energy_ev	-1585.09344
PM7_Electronic_Energy_ev	-7074.65391
PM7_Dipole_Debye	1.82902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	175.65
PM7_COSMO_Volue_cubic_ang	170.49
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.4378738971379383
OPENEYE_Name	(3~{Z})-4-methylhexa-3,5-dienoic acid
SMILES	C=CC(=CCC(=O)O)C
Canonical_SMILES	C/C(=C/CC(=O)O)/C=C
InChI	1/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/b6-4-
AuxInfo	1/1/N:1,6,2,3,7,4,5,8,9/E:(8,9)/F:1,6,2,3,7,4,5,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:d1;;s2w3;;s4;s3s5;d5;s5;s1;s1;s2;s3;s6;s6;s6;s7;s7;s9;/rC:;1,0,0;1,1.7321,0;1.5,.866,0;2,3.4641,0;2.5,.866,0;1.5,2.5981,0;1.5,4.3301,0;3,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;2.5,1.366,0;3,.866,0;2.5,.366,0;1.933,2.3481,0;1.067,2.8481,0;3.25,3.8971,0;
Duplicates	ChEBI184434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184434.sdf