CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179612 (95572)

Formula C₉H₁₈O

MW 142.24

InChIKey RRPXLLKTJMWBGE-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 3

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 2.71

logP 2.7918

PSA 17.07

MR 45.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.17155

PM7_Total_Energy_ev -1644.80734

PM7_Electronic_Energy_ev -8994.86503

PM7_Dipole_Debye 3.04344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 214.28

PM7_COSMO_Volue_cubic_ang 214.67

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 10.835

PM7_Global_Hardness_ev 5.4175

PM7_Global_Softness_ev 0.18458698661744347

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -1.354375

PM7_Electrophilicity_ev 1.8918556760498384

OPENEYE_Name 7-methyloctan-3-one

SMILES C(=O)(CC)CCCC(C)C

Canonical_SMILES CCC(=O)CCCC(C)C

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

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

AuxInfo 1/0/N:2,3,4,5,7,8,6,9,1,10/E:(2,3)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s7;s3s4s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1,-1.7321,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;

Duplicates ChEBI179612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.sdf

Formula	C₉H₁₈O
MW	142.24
InChIKey	RRPXLLKTJMWBGE-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	3
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	2.71
logP	2.7918
PSA	17.07
MR	45.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.17155
PM7_Total_Energy_ev	-1644.80734
PM7_Electronic_Energy_ev	-8994.86503
PM7_Dipole_Debye	3.04344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	214.28
PM7_COSMO_Volue_cubic_ang	214.67
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	10.835
PM7_Global_Hardness_ev	5.4175
PM7_Global_Softness_ev	0.18458698661744347
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-1.354375
PM7_Electrophilicity_ev	1.8918556760498384
OPENEYE_Name	7-methyloctan-3-one
SMILES	C(=O)(CC)CCCC(C)C
Canonical_SMILES	CCC(=O)CCCC(C)C
InChI	1/C9H18O/c1-4-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O/c1-4-9(10)7-5-6-8(2)3/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,7,8,6,9,1,10/E:(2,3)/rA:28nCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s7;s3s4s8;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1,-1.7321,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;
Duplicates	ChEBI179612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179612.sdf