CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15860 (5227)

Formula C₇H₁₅NO

MW 129.2

InChIKey RSPBQSYWXAROOO-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.7036

PSA 29.1

MR 38.7647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.83425

PM7_Total_Energy_ev -1544.8166

PM7_Electronic_Energy_ev -7700.15242

PM7_Dipole_Debye 3.90628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 1.489

PM7_COSMO_Area_square_ang 194.03

PM7_COSMO_Volue_cubic_ang 186.45

PM7_Electron_Affinity_ev -1.489

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 11.134

PM7_Global_Hardness_ev 5.567

PM7_Global_Softness_ev 0.17962996227770792

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -1.39175

PM7_Electrophilicity_ev 1.493630680797557

OPENEYE_Name ~{N}-methylhexanamide

SMILES C(=O)(CCCCC)NC

Canonical_SMILES CCCCCC(=O)NC

InChI 1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:2,3,5,7,6,4,1,8,9/F:m/rA:24nCCCCCCCNOHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;

Duplicates ChEBI15860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.sdf

Formula	C₇H₁₅NO
MW	129.2
InChIKey	RSPBQSYWXAROOO-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.7036
PSA	29.1
MR	38.7647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.83425
PM7_Total_Energy_ev	-1544.8166
PM7_Electronic_Energy_ev	-7700.15242
PM7_Dipole_Debye	3.90628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	1.489
PM7_COSMO_Area_square_ang	194.03
PM7_COSMO_Volue_cubic_ang	186.45
PM7_Electron_Affinity_ev	-1.489
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	11.134
PM7_Global_Hardness_ev	5.567
PM7_Global_Softness_ev	0.17962996227770792
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-1.39175
PM7_Electrophilicity_ev	1.493630680797557
OPENEYE_Name	~{N}-methylhexanamide
SMILES	C(=O)(CCCCC)NC
Canonical_SMILES	CCCCCC(=O)NC
InChI	1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:2,3,5,7,6,4,1,8,9/F:m/rA:24nCCCCCCCNOHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1,.866,0;
Duplicates	ChEBI15860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15860.sdf