CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39028_s0 (12599)

Formula C₈H₁₆O

MW 128.21

InChIKey GBOMEIMCQWMHGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.3556

PSA 9.23

MR 39.541

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.91926

PM7_Total_Energy_ev -1494.44914

PM7_Electronic_Energy_ev -7990.46262

PM7_Dipole_Debye 1.82645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev 2.444

PM7_COSMO_Area_square_ang 188.3

PM7_COSMO_Volue_cubic_ang 184.29

PM7_Electron_Affinity_ev -2.444

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 12.061

PM7_Global_Hardness_ev 6.0305

PM7_Global_Softness_ev 0.16582372937567366

PM7_Chemical_Potential_ev -3.5865

PM7_Electronigativity_ev 3.5865

PM7_Back_Donation_Energy_ev -1.507625

PM7_Electrophilicity_ev 1.066493843794047

OPENEYE_Name (2~{S})-2-butyltetrahydrofuran

SMILES C1CC(OC1)CCCC

Canonical_SMILES CCCC[C@H]1CCCO1

InChI 1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3

InChI_3D 1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:5,7,8,1,6,2,3,4,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s4;s5;s6s7;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6927,5.0629,0;2.1899,2.4664,0;3.1918,4.1974,0;2.6908,3.3319,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.2599,5.3134,0;4.1254,4.8124,0;3.9431,5.4956,0;1.7572,2.7169,0;2.6227,2.216,0;3.6245,3.9469,0;2.759,4.4479,0;2.2581,3.5824,0;3.1236,3.0814,0;

Duplicates ChEBI39028_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.sdf

Formula	C₈H₁₆O
MW	128.21
InChIKey	GBOMEIMCQWMHGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.3556
PSA	9.23
MR	39.541
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.91926
PM7_Total_Energy_ev	-1494.44914
PM7_Electronic_Energy_ev	-7990.46262
PM7_Dipole_Debye	1.82645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	2.444
PM7_COSMO_Area_square_ang	188.3
PM7_COSMO_Volue_cubic_ang	184.29
PM7_Electron_Affinity_ev	-2.444
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	12.061
PM7_Global_Hardness_ev	6.0305
PM7_Global_Softness_ev	0.16582372937567366
PM7_Chemical_Potential_ev	-3.5865
PM7_Electronigativity_ev	3.5865
PM7_Back_Donation_Energy_ev	-1.507625
PM7_Electrophilicity_ev	1.066493843794047
OPENEYE_Name	(2~{S})-2-butyltetrahydrofuran
SMILES	C1CC(OC1)CCCC
Canonical_SMILES	CCCC[C@H]1CCCO1
InChI	1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3
InChI_3D	1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:5,7,8,1,6,2,3,4,9/rA:25cCCCCCCCCOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s4;s5;s6s7;s3s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6927,5.0629,0;2.1899,2.4664,0;3.1918,4.1974,0;2.6908,3.3319,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.2599,5.3134,0;4.1254,4.8124,0;3.9431,5.4956,0;1.7572,2.7169,0;2.6227,2.216,0;3.6245,3.9469,0;2.759,4.4479,0;2.2581,3.5824,0;3.1236,3.0814,0;
Duplicates	ChEBI39028_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39028_s0.sdf