CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38839 (12501)

Formula C₈H₁₅NO₂

MW 157.21

InChIKey HFULVRQKWHMTMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 0.93

logP 1.3166

PSA 40.54

MR 44.7638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.5404

PM7_Total_Energy_ev -1962.43792

PM7_Electronic_Energy_ev -10674.13199

PM7_Dipole_Debye 3.02264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 207.18

PM7_COSMO_Volue_cubic_ang 213.8

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 9.602

PM7_Global_Hardness_ev 4.801

PM7_Global_Softness_ev 0.20828993959591752

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.20025

PM7_Electrophilicity_ev 1.8873202457821288

OPENEYE_Name (~{E})-~{N},~{N}-diethyl-3-hydroxy-but-2-enamide

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

Canonical_SMILES CCN(C(=O)/C=C(/O)C)CC

InChI 1/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3

InChI_3D 1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3/b7-6+

AuxInfo 1/0/N:5,6,4,7,8,1,2,3,9,11,10/E:(1,2)(4,5)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;s5;s6;s3s7s8;d3;s2;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;2,1.732,0;-.5,2.5981,0;1,1.7321,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2,1.232,0;2,2.232,0;2.5,1.732,0;-.067,2.8481,0;-.933,2.3481,0;1,2.2321,0;1,1.2321,0;-.25,-2.1651,0;

Duplicates ChEBI38839

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.sdf

Formula	C₈H₁₅NO₂
MW	157.21
InChIKey	HFULVRQKWHMTMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	0.93
logP	1.3166
PSA	40.54
MR	44.7638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.5404
PM7_Total_Energy_ev	-1962.43792
PM7_Electronic_Energy_ev	-10674.13199
PM7_Dipole_Debye	3.02264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	207.18
PM7_COSMO_Volue_cubic_ang	213.8
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	9.602
PM7_Global_Hardness_ev	4.801
PM7_Global_Softness_ev	0.20828993959591752
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.20025
PM7_Electrophilicity_ev	1.8873202457821288
OPENEYE_Name	(~{E})-~{N},~{N}-diethyl-3-hydroxy-but-2-enamide
SMILES	C(=C(C)O)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)/C=C(/O)C)CC
InChI	1/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3
InChI_3D	1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3/b7-6+
AuxInfo	1/0/N:5,6,4,7,8,1,2,3,9,11,10/E:(1,2)(4,5)/rA:26nCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;s5;s6;s3s7s8;d3;s2;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;2,1.732,0;-.5,2.5981,0;1,1.7321,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2,1.232,0;2,2.232,0;2.5,1.732,0;-.067,2.8481,0;-.933,2.3481,0;1,2.2321,0;1,1.2321,0;-.25,-2.1651,0;
Duplicates	ChEBI38839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38839.sdf