CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183788_s0 (98576)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey WKPVTKUQWLFDRY-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.3796

PSA 47.56

MR 68.8957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.04069

PM7_Total_Energy_ev -3048.50867

PM7_Electronic_Energy_ev -20770.58822

PM7_Dipole_Debye 3.55609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 279.52

PM7_COSMO_Volue_cubic_ang 315.86

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.0935100401606426

OPENEYE_Name ~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,2-dimethyl-propanamide

SMILES c1ccc2c(c1)OCC(O2)CNC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)NC[C@H]1COc2c(O1)cccc2

InChI 1/C14H19NO3/c1-14(2,3)13(16)15-8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,10H,8-9H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H19NO3/c1-14(2,3)13(16)15-8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,10H,8-9H2,1-3H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,13,8,9,5,6,7,14,15,16,17,18/E:(1,2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;;s9;s7s10s11s12;s7s13;d7;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;6.8259,-1.2908,0;3.4735,.0022,0;3.4748,-1.0035,0;7.9847,-2.1016,0;7.6367,-.1321,0;8.7954,-.9428,0;5.1981,-.699,0;7.8107,-1.1168,0;6.1829,-.525,0;6.4842,-2.2306,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.6455,-1.4734,0;7.4923,-2.1886,0;8.477,-2.0146,0;8.0717,-2.594,0;8.129,-.0451,0;7.1443,-.2191,0;7.5497,.3603,0;8.8824,-1.4352,0;8.7084,-.4505,0;9.2878,-.8558,0;5.2851,-1.1914,0;5.1111,-.2066,0;6.3537,-.0551,0;

Duplicates ChEBI183788_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	WKPVTKUQWLFDRY-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.3796
PSA	47.56
MR	68.8957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.04069
PM7_Total_Energy_ev	-3048.50867
PM7_Electronic_Energy_ev	-20770.58822
PM7_Dipole_Debye	3.55609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	279.52
PM7_COSMO_Volue_cubic_ang	315.86
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.0935100401606426
OPENEYE_Name	~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,2-dimethyl-propanamide
SMILES	c1ccc2c(c1)OCC(O2)CNC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)NC[C@H]1COc2c(O1)cccc2
InChI	1/C14H19NO3/c1-14(2,3)13(16)15-8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,10H,8-9H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H19NO3/c1-14(2,3)13(16)15-8-10-9-17-11-6-4-5-7-12(11)18-10/h4-7,10H,8-9H2,1-3H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,13,8,9,5,6,7,14,15,16,17,18/E:(1,2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;;s9;s7s10s11s12;s7s13;d7;s5s8;s6s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;6.8259,-1.2908,0;3.4735,.0022,0;3.4748,-1.0035,0;7.9847,-2.1016,0;7.6367,-.1321,0;8.7954,-.9428,0;5.1981,-.699,0;7.8107,-1.1168,0;6.1829,-.525,0;6.4842,-2.2306,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.6455,-1.4734,0;7.4923,-2.1886,0;8.477,-2.0146,0;8.0717,-2.594,0;8.129,-.0451,0;7.1443,-.2191,0;7.5497,.3603,0;8.8824,-1.4352,0;8.7084,-.4505,0;9.2878,-.8558,0;5.2851,-1.1914,0;5.1111,-.2066,0;6.3537,-.0551,0;
Duplicates	ChEBI183788_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183788_s0.sdf