CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17502_t0 (6421)

Formula C₄H₉NO

MW 87.12

InChIKey SYJPAKDNFZLSMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.1024

PSA 32.59

MR 25.7565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.57973

PM7_Total_Energy_ev -1093.35882

PM7_Electronic_Energy_ev -4274.89793

PM7_Dipole_Debye 1.45711

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.205

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 135.71

PM7_COSMO_Volue_cubic_ang 122.92

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 10.205

PM7_Energy_Gap_ev 10.928

PM7_Global_Hardness_ev 5.464

PM7_Global_Softness_ev 0.18301610541727673

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.366

PM7_Electrophilicity_ev 2.056833912884334

OPENEYE_Name (1~{E})-2-methylpropanal oxime

SMILES C(=NO)C(C)C

Canonical_SMILES CC(/C=N/O)C

InChI 1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3

InChI_3D 1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+

AuxInfo 1/0/N:2,3,1,4,5,6/E:(1,2)/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;w1;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,2.1651,0;

Duplicates ChEBI17502_t0;ChEBI61143_t0;ChEBI61144_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	SYJPAKDNFZLSMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.1024
PSA	32.59
MR	25.7565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.57973
PM7_Total_Energy_ev	-1093.35882
PM7_Electronic_Energy_ev	-4274.89793
PM7_Dipole_Debye	1.45711
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.205
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	135.71
PM7_COSMO_Volue_cubic_ang	122.92
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	10.205
PM7_Energy_Gap_ev	10.928
PM7_Global_Hardness_ev	5.464
PM7_Global_Softness_ev	0.18301610541727673
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.366
PM7_Electrophilicity_ev	2.056833912884334
OPENEYE_Name	(1~{E})-2-methylpropanal oxime
SMILES	C(=NO)C(C)C
Canonical_SMILES	CC(/C=N/O)C
InChI	1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3
InChI_3D	1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+
AuxInfo	1/0/N:2,3,1,4,5,6/E:(1,2)/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;w1;s5;s1;s2;s2;s2;s3;s3;s3;s4;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-.25,2.1651,0;
Duplicates	ChEBI17502_t0;ChEBI61143_t0;ChEBI61144_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t0.sdf