CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179464 (95453)

Formula C₇H₁₂O₂

MW 128.17

InChIKey OOLBRPUFHUSCOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.3347

PSA 34.14

MR 36.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.74535

PM7_Total_Energy_ev -1612.29187

PM7_Electronic_Energy_ev -7246.56769

PM7_Dipole_Debye 5.78683

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 184.3

PM7_COSMO_Volue_cubic_ang 177.07

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 2.143448067407338

OPENEYE_Name heptanedial

SMILES C(=O)CCCCCC=O

Canonical_SMILES O=CCCCCCC=O

InChI 1/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2

InChI_3D 1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2

AuxInfo 1/0/N:7,5,6,3,4,1,2,8,9/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.25,.433,0;-2.75,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;

Duplicates ChEBI179464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	OOLBRPUFHUSCOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.3347
PSA	34.14
MR	36.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.74535
PM7_Total_Energy_ev	-1612.29187
PM7_Electronic_Energy_ev	-7246.56769
PM7_Dipole_Debye	5.78683
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	184.3
PM7_COSMO_Volue_cubic_ang	177.07
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	2.143448067407338
OPENEYE_Name	heptanedial
SMILES	C(=O)CCCCCC=O
Canonical_SMILES	O=CCCCCCC=O
InChI	1/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2
InChI_3D	1S/C7H12O2/c8-6-4-2-1-3-5-7-9/h6-7H,1-5H2
AuxInfo	1/0/N:7,5,6,3,4,1,2,8,9/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-5.1962,0;-.25,.433,0;-2.75,-5.6292,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;
Duplicates	ChEBI179464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179464.sdf