CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177976_s0 (94180)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey CRCIHGGZGGATGM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.3601

PSA 75.63

MR 53.5185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.70643

PM7_Total_Energy_ev -2826.19128

PM7_Electronic_Energy_ev -16882.11848

PM7_Dipole_Debye 3.4609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 252.52

PM7_COSMO_Volue_cubic_ang 263.83

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 2.092641993957704

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

SMILES C1(=O)C(CCO1)NC(=O)CC(CCC)O

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

InChI 1/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1

AuxInfo 1/1/N:6,8,9,3,4,7,10,5,2,1,11,15,13,12,14/F:m/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s7s9;s2s5;d1;d2;s1s4;s10;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;/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;.4633,-3.1149,0;-.5314,-3.2186,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-.4277,-4.2132,0;.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;.4114,-2.6176,0;.5151,-3.6123,0;-.5832,-2.7213,0;-.3635,-1.9443,0;-.8325,-4.5068,0;

Duplicates ChEBI177976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	CRCIHGGZGGATGM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.3601
PSA	75.63
MR	53.5185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.70643
PM7_Total_Energy_ev	-2826.19128
PM7_Electronic_Energy_ev	-16882.11848
PM7_Dipole_Debye	3.4609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	252.52
PM7_COSMO_Volue_cubic_ang	263.83
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	2.092641993957704
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexanamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(CCC)O
Canonical_SMILES	CCC[C@@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H17NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h7-8,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
AuxInfo	1/1/N:6,8,9,3,4,7,10,5,2,1,11,15,13,12,14/F:m/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s8;s7s9;s2s5;d1;d2;s1s4;s10;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s15;/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;.4633,-3.1149,0;-.5314,-3.2186,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-.4277,-4.2132,0;.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;.4114,-2.6176,0;.5151,-3.6123,0;-.5832,-2.7213,0;-.3635,-1.9443,0;-.8325,-4.5068,0;
Duplicates	ChEBI177976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177976_s0.sdf