CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181568_s0 (97074)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey ZJFKKPDLNLCPNP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.3893

PSA 55.4

MR 52.3567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.85702

PM7_Total_Energy_ev -2530.82141

PM7_Electronic_Energy_ev -14519.35797

PM7_Dipole_Debye 1.94634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.19

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 248.7

PM7_COSMO_Volue_cubic_ang 253.01

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 10.19

PM7_Energy_Gap_ev 10.59

PM7_Global_Hardness_ev 5.295

PM7_Global_Softness_ev 0.18885741265344666

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.32375

PM7_Electrophilicity_ev 2.262608593012276

OPENEYE_Name ~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexanamide

SMILES C1(=O)C(CCO1)NC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)N[C@H]1CCOC1=O

InChI 1/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:6,8,10,9,7,3,4,5,2,1,11,13,12,14/F:m/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8s9;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;2.4525,-2.9076,0;-1.526,-3.3223,0;1.4579,-3.0113,0;-.5314,-3.2186,0;.4633,-3.1149,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.4007,-2.4103,0;2.5043,-3.4049,0;2.9498,-2.8558,0;-1.4741,-3.8196,0;-2.0233,-3.3741,0;1.406,-2.514,0;1.5097,-3.5086,0;-.4795,-3.7159,0;-.5832,-2.7213,0;.4114,-2.6176,0;.5151,-3.6123,0;-.3635,-1.9443,0;

Duplicates ChEBI181568_s0;ChEBI181934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	ZJFKKPDLNLCPNP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.3893
PSA	55.4
MR	52.3567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.85702
PM7_Total_Energy_ev	-2530.82141
PM7_Electronic_Energy_ev	-14519.35797
PM7_Dipole_Debye	1.94634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.19
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	248.7
PM7_COSMO_Volue_cubic_ang	253.01
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	10.19
PM7_Energy_Gap_ev	10.59
PM7_Global_Hardness_ev	5.295
PM7_Global_Softness_ev	0.18885741265344666
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.32375
PM7_Electrophilicity_ev	2.262608593012276
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:6,8,10,9,7,3,4,5,2,1,11,13,12,14/F:m/rA:31cCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8s9;s2s5;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;2.4525,-2.9076,0;-1.526,-3.3223,0;1.4579,-3.0113,0;-.5314,-3.2186,0;.4633,-3.1149,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;2.4007,-2.4103,0;2.5043,-3.4049,0;2.9498,-2.8558,0;-1.4741,-3.8196,0;-2.0233,-3.3741,0;1.406,-2.514,0;1.5097,-3.5086,0;-.4795,-3.7159,0;-.5832,-2.7213,0;.4114,-2.6176,0;.5151,-3.6123,0;-.3635,-1.9443,0;
Duplicates	ChEBI181568_s0;ChEBI181934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181568_s0.sdf