CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5672 (2427)

Formula C₇H₁₄O

MW 114.19

InChIKey CATSNJVOTSVZJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 5

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 2.1

logP 2.1557

PSA 17.07

MR 35.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.17125

PM7_Total_Energy_ev -1344.93714

PM7_Electronic_Energy_ev -6391.70068

PM7_Dipole_Debye 3.20774

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.094

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 179.45

PM7_COSMO_Volue_cubic_ang 170.18

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 10.094

PM7_Energy_Gap_ev 10.916

PM7_Global_Hardness_ev 5.458

PM7_Global_Softness_ev 0.18321729571271528

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.3645

PM7_Electrophilicity_ev 1.9688984976181751

OPENEYE_Name heptan-2-one

SMILES C(=O)(C)CCCCC

Canonical_SMILES CCCCCC(=O)C

InChI 1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChI_3D 1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

AuxInfo 1/0/N:3,2,5,7,6,4,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;

Duplicates ChEBI5672

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.sdf

Formula	C₇H₁₄O
MW	114.19
InChIKey	CATSNJVOTSVZJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	5
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	2.1
logP	2.1557
PSA	17.07
MR	35.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.17125
PM7_Total_Energy_ev	-1344.93714
PM7_Electronic_Energy_ev	-6391.70068
PM7_Dipole_Debye	3.20774
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.094
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	179.45
PM7_COSMO_Volue_cubic_ang	170.18
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	10.094
PM7_Energy_Gap_ev	10.916
PM7_Global_Hardness_ev	5.458
PM7_Global_Softness_ev	0.18321729571271528
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.3645
PM7_Electrophilicity_ev	1.9688984976181751
OPENEYE_Name	heptan-2-one
SMILES	C(=O)(C)CCCCC
Canonical_SMILES	CCCCCC(=O)C
InChI	1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChI_3D	1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
AuxInfo	1/0/N:3,2,5,7,6,4,1,8/rA:22nCCCCCCCOHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;
Duplicates	ChEBI5672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5672.sdf