CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38544 (12377)

Formula C₃H₇NO₂

MW 89.09

InChIKey DWLVWMUCHSLGSU-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.226

PSA 40.54

MR 21.5918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.40121

PM7_Total_Energy_ev -1240.2364

PM7_Electronic_Energy_ev -4613.06642

PM7_Dipole_Debye 3.30647

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev 1.08

PM7_COSMO_Area_square_ang 123.39

PM7_COSMO_Volue_cubic_ang 110.63

PM7_Electron_Affinity_ev -1.08

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 10.599

PM7_Global_Hardness_ev 5.2995

PM7_Global_Softness_ev 0.18869704689121616

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.324875

PM7_Electrophilicity_ev 1.6797981177469572

OPENEYE_Name dimethylcarbamic acid

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

Canonical_SMILES CN(C(=O)O)C

InChI 1/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(1,2)(5,6)/F:2,3,1,4,6,5/E:(1,2)/rA:13nCCCNOOHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s6;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;

Duplicates ChEBI38544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	DWLVWMUCHSLGSU-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.226
PSA	40.54
MR	21.5918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.40121
PM7_Total_Energy_ev	-1240.2364
PM7_Electronic_Energy_ev	-4613.06642
PM7_Dipole_Debye	3.30647
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	1.08
PM7_COSMO_Area_square_ang	123.39
PM7_COSMO_Volue_cubic_ang	110.63
PM7_Electron_Affinity_ev	-1.08
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	10.599
PM7_Global_Hardness_ev	5.2995
PM7_Global_Softness_ev	0.18869704689121616
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.324875
PM7_Electrophilicity_ev	1.6797981177469572
OPENEYE_Name	dimethylcarbamic acid
SMILES	C(=O)(N(C)C)O
Canonical_SMILES	CN(C(=O)O)C
InChI	1/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(1,2)(5,6)/F:2,3,1,4,6,5/E:(1,2)/rA:13nCCCNOOHHHHHHH/rB:;;s1s2s3;d1;s1;s2;s2;s2;s3;s3;s3;s6;/rC:;0,-1.7321,0;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.25,1.299,0;
Duplicates	ChEBI38544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38544.sdf