CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193555_s0_t1 (106886)

Formula C₄H₉NO

MW 87.12

InChIKey WFKAJVHLWXSISD-GLFQYTTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.828

PSA 43.09

MR 24.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.7664

PM7_Total_Energy_ev -1095.23307

PM7_Electronic_Energy_ev -4420.09293

PM7_Dipole_Debye 4.33509

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev 1.36

PM7_COSMO_Area_square_ang 130.16

PM7_COSMO_Volue_cubic_ang 121.17

PM7_Electron_Affinity_ev -1.36

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 11.614

PM7_Global_Hardness_ev 5.807

PM7_Global_Softness_ev 0.1722059583261581

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.45175

PM7_Electrophilicity_ev 1.702756070260031

OPENEYE_Name 2-methylpropanamide

SMILES C(=O)(C(C)C)N

Canonical_SMILES CC(C(=O)N)C

InChI 1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)/f/h5H2

InChI_3D 1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6/E:(1,2)/F:m/E:m/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;s1;d1;s2;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.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;-.25,1.299,0;-1,.866,0;

Duplicates ChEBI193555_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	WFKAJVHLWXSISD-GLFQYTTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.828
PSA	43.09
MR	24.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.7664
PM7_Total_Energy_ev	-1095.23307
PM7_Electronic_Energy_ev	-4420.09293
PM7_Dipole_Debye	4.33509
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	1.36
PM7_COSMO_Area_square_ang	130.16
PM7_COSMO_Volue_cubic_ang	121.17
PM7_Electron_Affinity_ev	-1.36
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	11.614
PM7_Global_Hardness_ev	5.807
PM7_Global_Softness_ev	0.1722059583261581
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.45175
PM7_Electrophilicity_ev	1.702756070260031
OPENEYE_Name	2-methylpropanamide
SMILES	C(=O)(C(C)C)N
Canonical_SMILES	CC(C(=O)N)C
InChI	1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)/f/h5H2
InChI_3D	1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6/E:(1,2)/F:m/E:m/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;s1;d1;s2;s2;s2;s3;s3;s3;s4;s5;s5;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.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;-.25,1.299,0;-1,.866,0;
Duplicates	ChEBI193555_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t1.sdf