CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186763_s0 (101256)

Formula C₇H₁₆O₂

MW 132.2

InChIKey DGUULUIJEFJCKG-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 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 1.7955

PSA 18.46

MR 37.933

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.72654

PM7_Total_Energy_ev -1666.49714

PM7_Electronic_Energy_ev -8425.76628

PM7_Dipole_Debye 2.42503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.991

PM7_LUMO_Energy_ev 2.012

PM7_COSMO_Area_square_ang 196.72

PM7_COSMO_Volue_cubic_ang 190.27

PM7_Electron_Affinity_ev -2.012

PM7_Ionization_Energy_ev 9.991

PM7_Energy_Gap_ev 12.003

PM7_Global_Hardness_ev 6.0015

PM7_Global_Softness_ev 0.16662501041406316

PM7_Chemical_Potential_ev -3.9895

PM7_Electronigativity_ev 3.9895

PM7_Back_Donation_Energy_ev -1.500375

PM7_Electrophilicity_ev 1.3260110180788136

OPENEYE_Name 1-[(1~{R})-1-methoxyethoxy]butane

SMILES CCCCOC(C)OC

Canonical_SMILES CCCCO[C@@H](OC)C

InChI 1/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3

InChI_3D 1S/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:25cCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2;s3s7;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1,5,0;0,7,0;0,1,0;0,2,0;0,3,0;0,5,0;0,6,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;.5,7,0;-.5,7,0;0,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,5,0;

Duplicates ChEBI186763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.sdf

Formula	C₇H₁₆O₂
MW	132.2
InChIKey	DGUULUIJEFJCKG-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	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	1.7955
PSA	18.46
MR	37.933
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.72654
PM7_Total_Energy_ev	-1666.49714
PM7_Electronic_Energy_ev	-8425.76628
PM7_Dipole_Debye	2.42503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.991
PM7_LUMO_Energy_ev	2.012
PM7_COSMO_Area_square_ang	196.72
PM7_COSMO_Volue_cubic_ang	190.27
PM7_Electron_Affinity_ev	-2.012
PM7_Ionization_Energy_ev	9.991
PM7_Energy_Gap_ev	12.003
PM7_Global_Hardness_ev	6.0015
PM7_Global_Softness_ev	0.16662501041406316
PM7_Chemical_Potential_ev	-3.9895
PM7_Electronigativity_ev	3.9895
PM7_Back_Donation_Energy_ev	-1.500375
PM7_Electrophilicity_ev	1.3260110180788136
OPENEYE_Name	1-[(1~{R})-1-methoxyethoxy]butane
SMILES	CCCCOC(C)OC
Canonical_SMILES	CCCCO[C@@H](OC)C
InChI	1/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3
InChI_3D	1S/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:25cCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2;s3s7;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;1,5,0;0,7,0;0,1,0;0,2,0;0,3,0;0,5,0;0,6,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,4.5,0;1,5.5,0;1.5,5,0;.5,7,0;-.5,7,0;0,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;-.5,5,0;
Duplicates	ChEBI186763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186763_s0.sdf