CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179614_s0 (95574)

Formula C₉H₁₈O

MW 142.24

InChIKey XSWHAOGCTCBDIT-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 5

Unbranched_Chain 5

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 3.01

logP 2.7918

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.07661

PM7_Total_Energy_ev -1644.83384

PM7_Electronic_Energy_ev -9129.62439

PM7_Dipole_Debye 3.04419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 213.73

PM7_COSMO_Volue_cubic_ang 217.29

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.782

PM7_Global_Hardness_ev 5.391

PM7_Global_Softness_ev 0.1854943424225561

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.34775

PM7_Electrophilicity_ev 1.9007353923205341

OPENEYE_Name (3~{R})-3-methyloctan-2-one

SMILES C(=O)(C)C(C)CCCCC

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

InChI 1/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3

InChI_3D 1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s6;s7;s1s4s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;3.8301,3.366,0;-1,1.7321,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;4.0801,2.933,0;3.5801,3.799,0;4.2631,3.616,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;2.7141,3.299,0;3.2141,2.433,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;1.4821,1.433,0;.616,.933,0;.116,1.799,0;-.933,.616,0;

Duplicates ChEBI179614_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	XSWHAOGCTCBDIT-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	5
Unbranched_Chain	5
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	3.01
logP	2.7918
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.07661
PM7_Total_Energy_ev	-1644.83384
PM7_Electronic_Energy_ev	-9129.62439
PM7_Dipole_Debye	3.04419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	213.73
PM7_COSMO_Volue_cubic_ang	217.29
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.782
PM7_Global_Hardness_ev	5.391
PM7_Global_Softness_ev	0.1854943424225561
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.34775
PM7_Electrophilicity_ev	1.9007353923205341
OPENEYE_Name	(3~{R})-3-methyloctan-2-one
SMILES	C(=O)(C)C(C)CCCCC
Canonical_SMILES	CCCCC[C@H](C(=O)C)C
InChI	1/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,1,10/rA:28cCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s6;s7;s1s4s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;3.8301,3.366,0;-1,1.7321,0;2.9641,2.866,0;2.0981,2.366,0;1.2321,1.866,0;.366,1.366,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;4.0801,2.933,0;3.5801,3.799,0;4.2631,3.616,0;-1.433,1.4821,0;-1.25,2.1651,0;-.567,1.9821,0;2.7141,3.299,0;3.2141,2.433,0;1.8481,2.799,0;2.3481,1.933,0;.9821,2.299,0;1.4821,1.433,0;.616,.933,0;.116,1.799,0;-.933,.616,0;
Duplicates	ChEBI179614_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179614_s0.sdf