CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193941 (107283)

Formula C₄H₈O

MW 72.11

InChIKey ZSPTYLOMNJNZNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 5

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 0.25

logP 0.5548

PSA 20.23

MR 22.0298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.94851

PM7_Total_Energy_ev -894.04084

PM7_Electronic_Energy_ev -3215.98364

PM7_Dipole_Debye 2.19822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev 1.169

PM7_COSMO_Area_square_ang 121.94

PM7_COSMO_Volue_cubic_ang 107.57

PM7_Electron_Affinity_ev -1.169

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 11.254

PM7_Global_Hardness_ev 5.627

PM7_Global_Softness_ev 0.1777145903678692

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -1.40675

PM7_Electrophilicity_ev 1.7659289141638528

OPENEYE_Name but-3-en-1-ol

SMILES C=CCCO

Canonical_SMILES OCCC=C

InChI 1/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2

InChI_3D 1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2

AuxInfo 1/0/N:1,2,3,4,5/rA:13nCCCCOHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.25,3.0311,0;

Duplicates ChEBI193941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	ZSPTYLOMNJNZNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	5
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	0.25
logP	0.5548
PSA	20.23
MR	22.0298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.94851
PM7_Total_Energy_ev	-894.04084
PM7_Electronic_Energy_ev	-3215.98364
PM7_Dipole_Debye	2.19822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	1.169
PM7_COSMO_Area_square_ang	121.94
PM7_COSMO_Volue_cubic_ang	107.57
PM7_Electron_Affinity_ev	-1.169
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	11.254
PM7_Global_Hardness_ev	5.627
PM7_Global_Softness_ev	0.1777145903678692
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-1.40675
PM7_Electrophilicity_ev	1.7659289141638528
OPENEYE_Name	but-3-en-1-ol
SMILES	C=CCCO
Canonical_SMILES	OCCC=C
InChI	1/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChI_3D	1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
AuxInfo	1/0/N:1,2,3,4,5/rA:13nCCCCOHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;2.433,1.4821,0;2.25,3.0311,0;
Duplicates	ChEBI193941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193941.sdf