CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179603_s0 (95565)

Formula C₉H₁₈O

MW 142.24

InChIKey ZKPFRIDJMMOODR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

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 3.31

logP 2.7918

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.65535

PM7_Total_Energy_ev -1644.43628

PM7_Electronic_Energy_ev -8941.88494

PM7_Dipole_Debye 2.90737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev 0.674

PM7_COSMO_Area_square_ang 215.63

PM7_COSMO_Volue_cubic_ang 215.42

PM7_Electron_Affinity_ev -0.674

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 10.642

PM7_Global_Hardness_ev 5.321

PM7_Global_Softness_ev 0.18793459875963164

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.33025

PM7_Electrophilicity_ev 2.029187088893065

OPENEYE_Name (2~{R})-2-methyloctanal

SMILES C(=O)C(C)CCCCCC

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

InChI 1/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s1s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-5.6962,2.134,0;.366,-1.366,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-5.4462,2.567,0;-5.9462,1.701,0;-6.1292,2.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.0801,1.201,0;-4.5801,2.067,0;-4.2141,.701,0;-3.7141,1.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;

Duplicates ChEBI179603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	ZKPFRIDJMMOODR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
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	3.31
logP	2.7918
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.65535
PM7_Total_Energy_ev	-1644.43628
PM7_Electronic_Energy_ev	-8941.88494
PM7_Dipole_Debye	2.90737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	0.674
PM7_COSMO_Area_square_ang	215.63
PM7_COSMO_Volue_cubic_ang	215.42
PM7_Electron_Affinity_ev	-0.674
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	10.642
PM7_Global_Hardness_ev	5.321
PM7_Global_Softness_ev	0.18793459875963164
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.33025
PM7_Electrophilicity_ev	2.029187088893065
OPENEYE_Name	(2~{R})-2-methyloctanal
SMILES	C(=O)C(C)CCCCCC
Canonical_SMILES	CCCCCC[C@H](C=O)C
InChI	1/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s1s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-5.6962,2.134,0;.366,-1.366,0;-4.8301,1.634,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.25,.433,0;-5.4462,2.567,0;-5.9462,1.701,0;-6.1292,2.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.0801,1.201,0;-4.5801,2.067,0;-4.2141,.701,0;-3.7141,1.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;
Duplicates	ChEBI179603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179603_s0.sdf