CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187885_s0 (102269)

Formula C₉H₁₅N₂O

MW 167.23

InChIKey GTTUPZKXNJCVTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.71618

PSA 47.26

MR 50.6285

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.49745

PM7_Total_Energy_ev -1973.37203

PM7_Electronic_Energy_ev -11926.2653

PM7_Dipole_Debye 6.11735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.978

PM7_LUMO_Energy_ev 4.303

PM7_COSMO_Area_square_ang 205.53

PM7_COSMO_Volue_cubic_ang 231.85

PM7_Electron_Affinity_ev -4.303

PM7_Ionization_Energy_ev 0.978

PM7_Energy_Gap_ev 5.281

PM7_Global_Hardness_ev 2.6405

PM7_Global_Softness_ev 0.3787161522438932

PM7_Chemical_Potential_ev 1.6625

PM7_Electronigativity_ev -1.6625

PM7_Back_Donation_Energy_ev -0.660125

PM7_Electrophilicity_ev 0.523367970081424

OPENEYE_Name (3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidine-3-carbonitrile

SMILES C(#N)C1CC(N(C1(C)C)[O-])(C)C

Canonical_SMILES ON1C(C)(C)C[C@@H](C1(C)C)C#N

InChI 1/C9H15N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7H,5H2,1-4H3/q-1

InChI_3D 1S/C9H16N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7,12H,5H2,1-4H3/t7-/m1/s1

AuxInfo 1/0/N:6,7,8,9,2,1,3,4,5,10,11,12/E:(1,2)(3,4)/CRV:12-1/rA:27cCCCCCCCCCNNO-HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;t1;s4s5;s11;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.8172,-1.7403,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.7118,-2.7347,0;.5008,1.5426,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;

Duplicates ChEBI187885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.sdf

Formula	C₉H₁₅N₂O
MW	167.23
InChIKey	GTTUPZKXNJCVTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.71618
PSA	47.26
MR	50.6285
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.49745
PM7_Total_Energy_ev	-1973.37203
PM7_Electronic_Energy_ev	-11926.2653
PM7_Dipole_Debye	6.11735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.978
PM7_LUMO_Energy_ev	4.303
PM7_COSMO_Area_square_ang	205.53
PM7_COSMO_Volue_cubic_ang	231.85
PM7_Electron_Affinity_ev	-4.303
PM7_Ionization_Energy_ev	0.978
PM7_Energy_Gap_ev	5.281
PM7_Global_Hardness_ev	2.6405
PM7_Global_Softness_ev	0.3787161522438932
PM7_Chemical_Potential_ev	1.6625
PM7_Electronigativity_ev	-1.6625
PM7_Back_Donation_Energy_ev	-0.660125
PM7_Electrophilicity_ev	0.523367970081424
OPENEYE_Name	(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidine-3-carbonitrile
SMILES	C(#N)C1CC(N(C1(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)C[C@@H](C1(C)C)C#N
InChI	1/C9H15N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7H,5H2,1-4H3/q-1
InChI_3D	1S/C9H16N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7,12H,5H2,1-4H3/t7-/m1/s1
AuxInfo	1/0/N:6,7,8,9,2,1,3,4,5,10,11,12/E:(1,2)(3,4)/CRV:12-1/rA:27cCCCCCCCCCNNO-HHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s4;s5;s5;t1;s4s5;s11;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.8172,-1.7403,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.7118,-2.7347,0;.5008,1.5426,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;
Duplicates	ChEBI187885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187885_s0.sdf