CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37001 (11990)

Formula C₃H₆N₂O

MW 86.09

InChIKey YAMHXTCMCPHKLN-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -0.0432

PSA 41.13

MR 28.4434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.45222

PM7_Total_Energy_ev -1117.38283

PM7_Electronic_Energy_ev -4233.72627

PM7_Dipole_Debye 4.98409

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 1.499

PM7_COSMO_Area_square_ang 115.26

PM7_COSMO_Volue_cubic_ang 100.67

PM7_Electron_Affinity_ev -1.499

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 10.928

PM7_Global_Hardness_ev 5.464

PM7_Global_Softness_ev 0.18301610541727673

PM7_Chemical_Potential_ev -3.965

PM7_Electronigativity_ev 3.965

PM7_Back_Donation_Energy_ev -1.366

PM7_Electrophilicity_ev 1.438618685944363

OPENEYE_Name imidazolidin-2-one

SMILES C1(=O)NCCN1

Canonical_SMILES O=C1NCCN1

InChI 1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(1,2)(4,5)/F:m/E:m/rA:12nCCCNNOHHHHHH/rB:;s2;s1s2;s1s3;d1;s2;s2;s3;s3;s4;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI37001

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.sdf

Formula	C₃H₆N₂O
MW	86.09
InChIKey	YAMHXTCMCPHKLN-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-0.0432
PSA	41.13
MR	28.4434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.45222
PM7_Total_Energy_ev	-1117.38283
PM7_Electronic_Energy_ev	-4233.72627
PM7_Dipole_Debye	4.98409
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	1.499
PM7_COSMO_Area_square_ang	115.26
PM7_COSMO_Volue_cubic_ang	100.67
PM7_Electron_Affinity_ev	-1.499
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	10.928
PM7_Global_Hardness_ev	5.464
PM7_Global_Softness_ev	0.18301610541727673
PM7_Chemical_Potential_ev	-3.965
PM7_Electronigativity_ev	3.965
PM7_Back_Donation_Energy_ev	-1.366
PM7_Electrophilicity_ev	1.438618685944363
OPENEYE_Name	imidazolidin-2-one
SMILES	C1(=O)NCCN1
Canonical_SMILES	O=C1NCCN1
InChI	1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(1,2)(4,5)/F:m/E:m/rA:12nCCCNNOHHHHHH/rB:;s2;s1s2;s1s3;d1;s2;s2;s3;s3;s4;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI37001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37001.sdf