CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183300 (98123)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey APRJFNLVTJWEPP-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

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 0.14

logP 1.0062

PSA 40.54

MR 31.2058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.10127

PM7_Total_Energy_ev -1540.30202

PM7_Electronic_Energy_ev -7072.97374

PM7_Dipole_Debye 3.23444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev 1.192

PM7_COSMO_Area_square_ang 157.33

PM7_COSMO_Volue_cubic_ang 154.51

PM7_Electron_Affinity_ev -1.192

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 10.714

PM7_Global_Hardness_ev 5.357

PM7_Global_Softness_ev 0.1866716445771887

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -1.33925

PM7_Electrophilicity_ev 1.6191175098002613

OPENEYE_Name diethylcarbamic acid

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

Canonical_SMILES CCN(C(=O)O)CC

InChI 1/C5H11NO2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(1,2)(3,4)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2)(3,4)/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI183300

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	APRJFNLVTJWEPP-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
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	0.14
logP	1.0062
PSA	40.54
MR	31.2058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.10127
PM7_Total_Energy_ev	-1540.30202
PM7_Electronic_Energy_ev	-7072.97374
PM7_Dipole_Debye	3.23444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	1.192
PM7_COSMO_Area_square_ang	157.33
PM7_COSMO_Volue_cubic_ang	154.51
PM7_Electron_Affinity_ev	-1.192
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	10.714
PM7_Global_Hardness_ev	5.357
PM7_Global_Softness_ev	0.1866716445771887
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-1.33925
PM7_Electrophilicity_ev	1.6191175098002613
OPENEYE_Name	diethylcarbamic acid
SMILES	C(=O)(N(CC)CC)O
Canonical_SMILES	CCN(C(=O)O)CC
InChI	1/C5H11NO2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(1,2)(3,4)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2)(3,4)/rA:19nCCCCCNOOHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-2.5,-.866,0;.5,-2.5981,0;-1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-1.5,-1.366,0;-1.5,-.366,0;.433,-1.4821,0;-.433,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI183300
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183300.sdf