CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183092 (97959)

Formula C₄H₇NO

MW 85.11

InChIKey BAQQRABCRRQRSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.28248

PSA 44.02

MR 22.2528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.65547

PM7_Total_Energy_ev -1066.93092

PM7_Electronic_Energy_ev -3838.90142

PM7_Dipole_Debye 4.85476

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.953

PM7_LUMO_Energy_ev 1.055

PM7_COSMO_Area_square_ang 133.13

PM7_COSMO_Volue_cubic_ang 117.3

PM7_Electron_Affinity_ev -1.055

PM7_Ionization_Energy_ev 10.953

PM7_Energy_Gap_ev 12.008

PM7_Global_Hardness_ev 6.004

PM7_Global_Softness_ev 0.1665556295802798

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.501

PM7_Electrophilicity_ev 2.0396902898067957

OPENEYE_Name 4-hydroxybutanenitrile

SMILES C(#N)CCCO

Canonical_SMILES OCCCC#N

InChI 1/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2

InChI_3D 1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2

AuxInfo 1/0/N:2,3,1,4,5,6/rA:13nCCCCNOHHHHHHH/rB:s1;s2;s3;t1;s4;s2;s2;s3;s3;s4;s4;s6;/rC:;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.25,.433,0;

Duplicates ChEBI183092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.sdf

Formula	C₄H₇NO
MW	85.11
InChIKey	BAQQRABCRRQRSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.28248
PSA	44.02
MR	22.2528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.65547
PM7_Total_Energy_ev	-1066.93092
PM7_Electronic_Energy_ev	-3838.90142
PM7_Dipole_Debye	4.85476
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.953
PM7_LUMO_Energy_ev	1.055
PM7_COSMO_Area_square_ang	133.13
PM7_COSMO_Volue_cubic_ang	117.3
PM7_Electron_Affinity_ev	-1.055
PM7_Ionization_Energy_ev	10.953
PM7_Energy_Gap_ev	12.008
PM7_Global_Hardness_ev	6.004
PM7_Global_Softness_ev	0.1665556295802798
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.501
PM7_Electrophilicity_ev	2.0396902898067957
OPENEYE_Name	4-hydroxybutanenitrile
SMILES	C(#N)CCCO
Canonical_SMILES	OCCCC#N
InChI	1/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2
InChI_3D	1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2
AuxInfo	1/0/N:2,3,1,4,5,6/rA:13nCCCCNOHHHHHHH/rB:s1;s2;s3;t1;s4;s2;s2;s3;s3;s4;s4;s6;/rC:;1,0,0;2,0,0;3,0,0;-1,0,0;4,0,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.25,.433,0;
Duplicates	ChEBI183092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183092.sdf