CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28857 (8452)

Formula C₆H₁₂O

MW 100.16

InChIKey UFLHIIWVXFIJGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.335

PSA 20.23

MR 31.6438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.91501

PM7_Total_Energy_ev -1194.08374

PM7_Electronic_Energy_ev -5319.36591

PM7_Dipole_Debye 1.64706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev 1.272

PM7_COSMO_Area_square_ang 157.58

PM7_COSMO_Volue_cubic_ang 150.79

PM7_Electron_Affinity_ev -1.272

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 10.859

PM7_Global_Hardness_ev 5.4295

PM7_Global_Softness_ev 0.18417902200939312

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.357375

PM7_Electrophilicity_ev 1.591749355373423

OPENEYE_Name (~{Z})-hex-3-en-1-ol

SMILES C(=CCCO)CC

Canonical_SMILES OCC/C=CCC

InChI 1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3

InChI_3D 1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

AuxInfo 1/0/N:3,4,1,2,5,6,7/rA:19nCCCCCCOHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.5,-3.4641,0;

Duplicates ChEBI28857;ChEBI145715;ChEBI147326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.sdf

Formula	C₆H₁₂O
MW	100.16
InChIKey	UFLHIIWVXFIJGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.335
PSA	20.23
MR	31.6438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.91501
PM7_Total_Energy_ev	-1194.08374
PM7_Electronic_Energy_ev	-5319.36591
PM7_Dipole_Debye	1.64706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	1.272
PM7_COSMO_Area_square_ang	157.58
PM7_COSMO_Volue_cubic_ang	150.79
PM7_Electron_Affinity_ev	-1.272
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	10.859
PM7_Global_Hardness_ev	5.4295
PM7_Global_Softness_ev	0.18417902200939312
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.357375
PM7_Electrophilicity_ev	1.591749355373423
OPENEYE_Name	(~{Z})-hex-3-en-1-ol
SMILES	C(=CCCO)CC
Canonical_SMILES	OCC/C=CCC
InChI	1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
InChI_3D	1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
AuxInfo	1/0/N:3,4,1,2,5,6,7/rA:19nCCCCCCOHHHHHHHHHHHH/rB:w1;;s1s3;s2;s5;s6;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.5,-3.4641,0;
Duplicates	ChEBI28857;ChEBI145715;ChEBI147326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28857.sdf