CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183858_s0 (98616)

Formula C₅H₉NO

MW 99.13

InChIKey XHDURIQJZSJICZ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 0.51

logP 0.6137

PSA 39.01

MR 30.9517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.35653

PM7_Total_Energy_ev -1215.08634

PM7_Electronic_Energy_ev -5067.98744

PM7_Dipole_Debye 2.66433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 145.33

PM7_COSMO_Volue_cubic_ang 133.75

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 10.324

PM7_Global_Hardness_ev 5.162

PM7_Global_Softness_ev 0.19372336303758234

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.2905

PM7_Electrophilicity_ev 2.3993150910499805

OPENEYE_Name (3~{R})-3-propylaziridin-2-one

SMILES C1(=O)C(N1)CCC

Canonical_SMILES CCC[C@H]1NC1=O

InChI 1/C5H9NO/c1-2-3-4-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H9NO/c1-2-3-4-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:3,5,4,2,1,6,7/F:m/rA:16cCCCCCNOHHHHHHHHH/rB:s1;;s2;s3s4;s1s2;d1;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,0,0;3.8198,1.024,0;1.9399,.3413,0;2.8799,.6827,0;.5,.8682,0;-.8658,-.5005,0;1.0866,-.4924,0;3.9905,.5541,0;3.6491,1.494,0;4.2898,1.1947,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.0505,.2127,0;.5,1.3682,0;

Duplicates ChEBI183858_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.sdf

Formula	C₅H₉NO
MW	99.13
InChIKey	XHDURIQJZSJICZ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	0.51
logP	0.6137
PSA	39.01
MR	30.9517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.35653
PM7_Total_Energy_ev	-1215.08634
PM7_Electronic_Energy_ev	-5067.98744
PM7_Dipole_Debye	2.66433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	145.33
PM7_COSMO_Volue_cubic_ang	133.75
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	10.324
PM7_Global_Hardness_ev	5.162
PM7_Global_Softness_ev	0.19372336303758234
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.2905
PM7_Electrophilicity_ev	2.3993150910499805
OPENEYE_Name	(3~{R})-3-propylaziridin-2-one
SMILES	C1(=O)C(N1)CCC
Canonical_SMILES	CCC[C@H]1NC1=O
InChI	1/C5H9NO/c1-2-3-4-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H9NO/c1-2-3-4-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:3,5,4,2,1,6,7/F:m/rA:16cCCCCCNOHHHHHHHHH/rB:s1;;s2;s3s4;s1s2;d1;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;1,0,0;3.8198,1.024,0;1.9399,.3413,0;2.8799,.6827,0;.5,.8682,0;-.8658,-.5005,0;1.0866,-.4924,0;3.9905,.5541,0;3.6491,1.494,0;4.2898,1.1947,0;1.7693,.8113,0;2.1106,-.1286,0;2.7092,1.1527,0;3.0505,.2127,0;.5,1.3682,0;
Duplicates	ChEBI183858_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183858_s0.sdf