CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18090_p7 (6819)

Formula C₃H₈NO

MW 74.1

InChIKey PCXDJQZLDDHMGX-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 2

Unbranched_Chain 5

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 -0.86

logP -1.1827

PSA 44.71

MR 20.7001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.99844

PM7_Total_Energy_ev -950.8037

PM7_Electronic_Energy_ev -3436.90616

PM7_Dipole_Debye 10.34997

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.211

PM7_LUMO_Energy_ev -4.341

PM7_COSMO_Area_square_ang 117.26

PM7_COSMO_Volue_cubic_ang 102.32

PM7_Electron_Affinity_ev 4.341

PM7_Ionization_Energy_ev 14.211

PM7_Energy_Gap_ev 9.87

PM7_Global_Hardness_ev 4.935

PM7_Global_Softness_ev 0.20263424518743667

PM7_Chemical_Potential_ev -9.276

PM7_Electronigativity_ev 9.276

PM7_Back_Donation_Energy_ev -1.23375

PM7_Electrophilicity_ev 8.717748328267477

OPENEYE_Name 3-oxopropylammonium

SMILES C(=O)CC[NH3+]

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

InChI 1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1/fC3H8NO/h4H/q+1

InChI_3D 1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1

AuxInfo 1/1/N:2,3,1,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates ChEBI18090_p7;ChEBI27390_p7;ChEBI58374;ChEBI133427

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.sdf

Formula	C₃H₈NO
MW	74.1
InChIKey	PCXDJQZLDDHMGX-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	2
Unbranched_Chain	5
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	-0.86
logP	-1.1827
PSA	44.71
MR	20.7001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.99844
PM7_Total_Energy_ev	-950.8037
PM7_Electronic_Energy_ev	-3436.90616
PM7_Dipole_Debye	10.34997
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.211
PM7_LUMO_Energy_ev	-4.341
PM7_COSMO_Area_square_ang	117.26
PM7_COSMO_Volue_cubic_ang	102.32
PM7_Electron_Affinity_ev	4.341
PM7_Ionization_Energy_ev	14.211
PM7_Energy_Gap_ev	9.87
PM7_Global_Hardness_ev	4.935
PM7_Global_Softness_ev	0.20263424518743667
PM7_Chemical_Potential_ev	-9.276
PM7_Electronigativity_ev	9.276
PM7_Back_Donation_Energy_ev	-1.23375
PM7_Electrophilicity_ev	8.717748328267477
OPENEYE_Name	3-oxopropylammonium
SMILES	C(=O)CC[NH3+]
Canonical_SMILES	C(C=O)C[NH3+]
InChI	1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1/fC3H8NO/h4H/q+1
InChI_3D	1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1
AuxInfo	1/1/N:2,3,1,4,5/F:m/rA:13nCCCN+OHHHHHHHH/rB:s1;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	ChEBI18090_p7;ChEBI27390_p7;ChEBI58374;ChEBI133427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18090_p7.sdf