CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193555_s0_t0 (106885)

Formula C₄H₉NO

MW 87.12

InChIKey WFKAJVHLWXSISD-JYEHRPOANA-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 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.2774

PSA 44.08

MR 26.5045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.37414

PM7_Total_Energy_ev -1094.47921

PM7_Electronic_Energy_ev -4423.83259

PM7_Dipole_Debye 2.63991

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev 0.966

PM7_COSMO_Area_square_ang 130.83

PM7_COSMO_Volue_cubic_ang 121.7

PM7_Electron_Affinity_ev -0.966

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 11.68

PM7_Global_Hardness_ev 5.84

PM7_Global_Softness_ev 0.17123287671232876

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.46

PM7_Electrophilicity_ev 2.033893493150685

OPENEYE_Name 2-methylpropanimidic acid

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

Canonical_SMILES CC(C(=N)O)C

InChI 1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)/f/h5-6H

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;w1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;.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;1.25,.433,0;-.25,1.299,0;

Duplicates ChEBI193555_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	WFKAJVHLWXSISD-JYEHRPOANA-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	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.2774
PSA	44.08
MR	26.5045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.37414
PM7_Total_Energy_ev	-1094.47921
PM7_Electronic_Energy_ev	-4423.83259
PM7_Dipole_Debye	2.63991
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	0.966
PM7_COSMO_Area_square_ang	130.83
PM7_COSMO_Volue_cubic_ang	121.7
PM7_Electron_Affinity_ev	-0.966
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	11.68
PM7_Global_Hardness_ev	5.84
PM7_Global_Softness_ev	0.17123287671232876
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.46
PM7_Electrophilicity_ev	2.033893493150685
OPENEYE_Name	2-methylpropanimidic acid
SMILES	C(=N)(C(C)C)O
Canonical_SMILES	CC(C(=N)O)C
InChI	1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)/f/h5-6H
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;w1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;.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;1.25,.433,0;-.25,1.299,0;
Duplicates	ChEBI193555_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193555_s0_t0.sdf