CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191527_s0 (105318)

Formula C₉H₁₈N₂O₂

MW 186.25

InChIKey SJEKZTPKCBODER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.9934

PSA 49.74

MR 53.211

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.63031

PM7_Total_Energy_ev -2309.34107

PM7_Electronic_Energy_ev -13858.69235

PM7_Dipole_Debye 4.60363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 237.59

PM7_COSMO_Volue_cubic_ang 255.16

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.9265747873345935

OPENEYE_Name ~{N}-isopentyl-~{N}-[(1~{S})-1-methyl-2-oxo-propyl]nitrous amide

SMILES C(=O)(C)C(C)N(CCC(C)C)N=O

Canonical_SMILES O=NN([C@H](C(=O)C)C)CCC(C)C

InChI 1/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:4,5,3,2,6,7,9,8,1,10,11,12,13/E:(1,2)/rA:31cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s3;s4s5s6;;s7s8s10;d1;d10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;1.366,4.366,0;.366,5.366,0;.366,3.366,0;.366,2.366,0;-.5,.866,0;.366,4.366,0;1.2321,.866,0;.366,1.366,0;1,0,0;2.0981,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.366,3.866,0;1.366,4.866,0;1.866,4.366,0;.866,5.366,0;-.134,5.366,0;.366,5.866,0;.866,3.366,0;-.134,3.366,0;-.134,2.366,0;.866,2.366,0;-.933,.616,0;-.134,4.366,0;

Duplicates ChEBI191527_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.sdf

Formula	C₉H₁₈N₂O₂
MW	186.25
InChIKey	SJEKZTPKCBODER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.9934
PSA	49.74
MR	53.211
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.63031
PM7_Total_Energy_ev	-2309.34107
PM7_Electronic_Energy_ev	-13858.69235
PM7_Dipole_Debye	4.60363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	237.59
PM7_COSMO_Volue_cubic_ang	255.16
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.9265747873345935
OPENEYE_Name	~{N}-isopentyl-~{N}-[(1~{S})-1-methyl-2-oxo-propyl]nitrous amide
SMILES	C(=O)(C)C(C)N(CCC(C)C)N=O
Canonical_SMILES	O=NN([C@H](C(=O)C)C)CCC(C)C
InChI	1/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:4,5,3,2,6,7,9,8,1,10,11,12,13/E:(1,2)/rA:31cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s3;s4s5s6;;s7s8s10;d1;d10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;1.366,4.366,0;.366,5.366,0;.366,3.366,0;.366,2.366,0;-.5,.866,0;.366,4.366,0;1.2321,.866,0;.366,1.366,0;1,0,0;2.0981,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.366,3.866,0;1.366,4.866,0;1.866,4.366,0;.866,5.366,0;-.134,5.366,0;.366,5.866,0;.866,3.366,0;-.134,3.366,0;-.134,2.366,0;.866,2.366,0;-.933,.616,0;-.134,4.366,0;
Duplicates	ChEBI191527_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191527_s0.sdf