CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17935 (6725)

Formula C₈H₁₆O

MW 128.21

InChIKey NUJGJRNETVAIRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.5458

PSA 17.07

MR 40.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.86338

PM7_Total_Energy_ev -1494.49505

PM7_Electronic_Energy_ev -7464.89563

PM7_Dipole_Debye 2.98794

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 200.18

PM7_COSMO_Volue_cubic_ang 193.46

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 10.751

PM7_Global_Hardness_ev 5.3755

PM7_Global_Softness_ev 0.18602920658543393

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.343875

PM7_Electrophilicity_ev 2.107930448330388

OPENEYE_Name octanal

SMILES C(=O)CCCCCCC

Canonical_SMILES CCCCCCCC=O

InChI 1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

InChI_3D 1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

AuxInfo 1/0/N:2,4,6,8,7,5,3,1,9/rA:25nCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-.25,.433,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;

Duplicates ChEBI17935

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	NUJGJRNETVAIRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.5458
PSA	17.07
MR	40.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.86338
PM7_Total_Energy_ev	-1494.49505
PM7_Electronic_Energy_ev	-7464.89563
PM7_Dipole_Debye	2.98794
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	200.18
PM7_COSMO_Volue_cubic_ang	193.46
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	10.751
PM7_Global_Hardness_ev	5.3755
PM7_Global_Softness_ev	0.18602920658543393
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.343875
PM7_Electrophilicity_ev	2.107930448330388
OPENEYE_Name	octanal
SMILES	C(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC=O
InChI	1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI_3D	1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
AuxInfo	1/0/N:2,4,6,8,7,5,3,1,9/rA:25nCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-.25,.433,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;
Duplicates	ChEBI17935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17935.sdf