CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181585 (97087)

Formula C₉H₁₈N₂O₂

MW 186.25

InChIKey FQKKPLXFGDCBJT-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.2107

PSA 58.2

MR 51.3804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.19707

PM7_Total_Energy_ev -2312.99119

PM7_Electronic_Energy_ev -13193.04117

PM7_Dipole_Debye 6.94163

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev 1.386

PM7_COSMO_Area_square_ang 247.7

PM7_COSMO_Volue_cubic_ang 254.39

PM7_Electron_Affinity_ev -1.386

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 11.08

PM7_Global_Hardness_ev 5.54

PM7_Global_Softness_ev 0.18050541516245489

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -1.385

PM7_Electrophilicity_ev 1.5573750902527075

OPENEYE_Name ~{N}-(5-acetamidopentyl)acetamide

SMILES C(=O)(C)NCCCCCNC(=O)C

Canonical_SMILES CC(=O)NCCCCCNC(=O)C

InChI 1/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)/f/h10-11H

InChI_3D 1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/gE:(1,2)/F:m/E:m/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;s1s8;s2s9;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;2,6.9282,0;-.5,-.866,0;2.5,7.7942,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-.5,.866,0;2.5,6.0622,0;1,0,0;1,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.433,4.9462,0;-1,.866,0;3,6.0622,0;

Duplicates ChEBI181585

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.sdf

Formula	C₉H₁₈N₂O₂
MW	186.25
InChIKey	FQKKPLXFGDCBJT-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.2107
PSA	58.2
MR	51.3804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.19707
PM7_Total_Energy_ev	-2312.99119
PM7_Electronic_Energy_ev	-13193.04117
PM7_Dipole_Debye	6.94163
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	1.386
PM7_COSMO_Area_square_ang	247.7
PM7_COSMO_Volue_cubic_ang	254.39
PM7_Electron_Affinity_ev	-1.386
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	11.08
PM7_Global_Hardness_ev	5.54
PM7_Global_Softness_ev	0.18050541516245489
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-1.385
PM7_Electrophilicity_ev	1.5573750902527075
OPENEYE_Name	~{N}-(5-acetamidopentyl)acetamide
SMILES	C(=O)(C)NCCCCCNC(=O)C
Canonical_SMILES	CC(=O)NCCCCCNC(=O)C
InChI	1/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)/f/h10-11H
InChI_3D	1S/C9H18N2O2/c1-8(12)10-6-4-3-5-7-11-9(2)13/h3-7H2,1-2H3,(H,10,12)(H,11,13)
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/gE:(1,2)/F:m/E:m/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;s1s8;s2s9;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;2,6.9282,0;-.5,-.866,0;2.5,7.7942,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-.5,.866,0;2.5,6.0622,0;1,0,0;1,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.433,4.9462,0;-1,.866,0;3,6.0622,0;
Duplicates	ChEBI181585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181585.sdf