CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17906_p7 (6708)

Formula C₃H₈NO

MW 74.1

InChIKey BCDGQXUMWHRQCB-GVSYTSPZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP -1.1827

PSA 44.71

MR 20.7001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.40894

PM7_Total_Energy_ev -951.17676

PM7_Electronic_Energy_ev -3481.41116

PM7_Dipole_Debye 7.58753

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.295

PM7_LUMO_Energy_ev -4.536

PM7_COSMO_Area_square_ang 116.87

PM7_COSMO_Volue_cubic_ang 101.93

PM7_Electron_Affinity_ev 4.536

PM7_Ionization_Energy_ev 15.295

PM7_Energy_Gap_ev 10.759

PM7_Global_Hardness_ev 5.3795

PM7_Global_Softness_ev 0.18589088205223533

PM7_Chemical_Potential_ev -9.9155

PM7_Electronigativity_ev 9.9155

PM7_Back_Donation_Energy_ev -1.344875

PM7_Electrophilicity_ev 9.138129960962916

OPENEYE_Name acetonylammonium

SMILES C(=O)(C)C[NH3+]

Canonical_SMILES CC(=O)C[NH3+]

InChI 1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1/fC3H8NO/h4H/q+1

InChI_3D 1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1

AuxInfo 1/1/N:2,3,1,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;s1;s3;d1;s2;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI17906_p7;ChEBI58320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.sdf

Formula	C₃H₈NO
MW	74.1
InChIKey	BCDGQXUMWHRQCB-GVSYTSPZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	-1.1827
PSA	44.71
MR	20.7001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.40894
PM7_Total_Energy_ev	-951.17676
PM7_Electronic_Energy_ev	-3481.41116
PM7_Dipole_Debye	7.58753
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.295
PM7_LUMO_Energy_ev	-4.536
PM7_COSMO_Area_square_ang	116.87
PM7_COSMO_Volue_cubic_ang	101.93
PM7_Electron_Affinity_ev	4.536
PM7_Ionization_Energy_ev	15.295
PM7_Energy_Gap_ev	10.759
PM7_Global_Hardness_ev	5.3795
PM7_Global_Softness_ev	0.18589088205223533
PM7_Chemical_Potential_ev	-9.9155
PM7_Electronigativity_ev	9.9155
PM7_Back_Donation_Energy_ev	-1.344875
PM7_Electrophilicity_ev	9.138129960962916
OPENEYE_Name	acetonylammonium
SMILES	C(=O)(C)C[NH3+]
Canonical_SMILES	CC(=O)C[NH3+]
InChI	1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1/fC3H8NO/h4H/q+1
InChI_3D	1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1
AuxInfo	1/1/N:2,3,1,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;s1;s3;d1;s2;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI17906_p7;ChEBI58320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17906_p7.sdf