CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51051_p0 (14595)

Formula C₉H₁₈N₂O₂

MW 186.25

InChIKey VYYITLJUFOHZTF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 0.8631

PSA 58.2

MR 51.3804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.94369

PM7_Total_Energy_ev -2311.86841

PM7_Electronic_Energy_ev -12787.09834

PM7_Dipole_Debye 7.62602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev 0.538

PM7_COSMO_Area_square_ang 252.25

PM7_COSMO_Volue_cubic_ang 253.8

PM7_Electron_Affinity_ev -0.538

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 1.9047410890063206

OPENEYE_Name ~{N}-[3-(4-oxobutylamino)propyl]acetamide

SMILES C(=O)CCCNCCCNC(=O)C

Canonical_SMILES O=CCCCNCCCNC(=O)C

InChI 1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)

AuxInfo 1/1/N:3,5,4,6,7,9,8,1,2,11,10,12,13/F:m/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;;s5;s6;s6;s2s8;s7s9;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-6.5,-2.5981,0;-7.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-4,-3.4641,0;-1.5,-2.5981,0;-5,-3.4641,0;-3,-3.4641,0;-6,-3.4641,0;-2,-3.4641,0;1,0,0;-6,-1.7321,0;-.25,.433,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-8,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4,-3.9641,0;-4,-2.9641,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5,-2.9641,0;-5,-3.9641,0;-3,-3.9641,0;-3,-2.9641,0;-6.25,-3.8971,0;-1.75,-3.8971,0;

Duplicates ChEBI51051_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.sdf

Formula	C₉H₁₈N₂O₂
MW	186.25
InChIKey	VYYITLJUFOHZTF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	0.8631
PSA	58.2
MR	51.3804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.94369
PM7_Total_Energy_ev	-2311.86841
PM7_Electronic_Energy_ev	-12787.09834
PM7_Dipole_Debye	7.62602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	0.538
PM7_COSMO_Area_square_ang	252.25
PM7_COSMO_Volue_cubic_ang	253.8
PM7_Electron_Affinity_ev	-0.538
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	1.9047410890063206
OPENEYE_Name	~{N}-[3-(4-oxobutylamino)propyl]acetamide
SMILES	C(=O)CCCNCCCNC(=O)C
Canonical_SMILES	O=CCCCNCCCNC(=O)C
InChI	1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)
AuxInfo	1/1/N:3,5,4,6,7,9,8,1,2,11,10,12,13/F:m/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;;s5;s6;s6;s2s8;s7s9;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-6.5,-2.5981,0;-7.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-4,-3.4641,0;-1.5,-2.5981,0;-5,-3.4641,0;-3,-3.4641,0;-6,-3.4641,0;-2,-3.4641,0;1,0,0;-6,-1.7321,0;-.25,.433,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-8,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4,-3.9641,0;-4,-2.9641,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-5,-2.9641,0;-5,-3.9641,0;-3,-3.9641,0;-3,-2.9641,0;-6.25,-3.8971,0;-1.75,-3.8971,0;
Duplicates	ChEBI51051_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51051_p0.sdf