CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194984 (108182)

Formula C₉H₁₅NO₂

MW 169.22

InChIKey YEBDZDMYLQHGGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.7312

PSA 29.54

MR 51.312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.55925

PM7_Total_Energy_ev -2084.9718

PM7_Electronic_Energy_ev -12075.07833

PM7_Dipole_Debye 2.68496

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.586

PM7_COSMO_Area_square_ang 208.14

PM7_COSMO_Volue_cubic_ang 222.2

PM7_Electron_Affinity_ev -0.586

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.64

PM7_Global_Hardness_ev 4.82

PM7_Global_Softness_ev 0.2074688796680498

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -1.205

PM7_Electrophilicity_ev 1.8596219917012449

OPENEYE_Name ~{tert}-butyl 2,5-dihydropyrrole-1-carboxylate

SMILES C1=CCN(C1)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CC=CC1)OC(C)(C)C

InChI 1/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3

InChI_3D 1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,4,5,3,9,10,11,12/E:(1,2,3)(4,5)(6,7)/rA:27nCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s6s7s8;s3s4s5;d3;s3s9;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;1.363,4.0439,0;.5008,1.5426,0;-.3675,3.0413,0;1.3645,3.0439,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;

Duplicates ChEBI194984

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.sdf

Formula	C₉H₁₅NO₂
MW	169.22
InChIKey	YEBDZDMYLQHGGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.7312
PSA	29.54
MR	51.312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.55925
PM7_Total_Energy_ev	-2084.9718
PM7_Electronic_Energy_ev	-12075.07833
PM7_Dipole_Debye	2.68496
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.586
PM7_COSMO_Area_square_ang	208.14
PM7_COSMO_Volue_cubic_ang	222.2
PM7_Electron_Affinity_ev	-0.586
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.64
PM7_Global_Hardness_ev	4.82
PM7_Global_Softness_ev	0.2074688796680498
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-1.205
PM7_Electrophilicity_ev	1.8596219917012449
OPENEYE_Name	~{tert}-butyl 2,5-dihydropyrrole-1-carboxylate
SMILES	C1=CCN(C1)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CC=CC1)OC(C)(C)C
InChI	1/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChI_3D	1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,4,5,3,9,10,11,12/E:(1,2,3)(4,5)(6,7)/rA:27nCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;;s6s7s8;s3s4s5;d3;s3s9;s1;s2;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;1.363,4.0439,0;.5008,1.5426,0;-.3675,3.0413,0;1.3645,3.0439,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;
Duplicates	ChEBI194984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194984.sdf