CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192577_s0 (106135)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey BEDKJKABPPDZNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -0.09542

PSA 47.26

MR 44.1018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.04914

PM7_Total_Energy_ev -1811.87532

PM7_Electronic_Energy_ev -10321.76851

PM7_Dipole_Debye 2.30145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 178.29

PM7_COSMO_Volue_cubic_ang 191.66

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 10.057

PM7_Global_Hardness_ev 5.0285

PM7_Global_Softness_ev 0.19886646117132345

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.257125

PM7_Electrophilicity_ev 1.939492119916476

OPENEYE_Name (3~{S})-3-hydroxyquinuclidine-3-carbonitrile

SMILES C(#N)C1(CN2CCC1CC2)O

Canonical_SMILES N#C[C@@]1(O)CN2CC[C@H]1CC2

InChI 1/C8H12N2O/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-4,6H2

InChI_3D 1S/C8H12N2O/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-4,6H2/t8-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)/rA:23cCCCCCCCCNNOHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s1s6s7;t1;s4s5s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;/rC:2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1676,.5103,0;-.7521,2.1473,0;1.0543,-1.6102,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;1.5465,-1.698,0;

Duplicates ChEBI192577_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	BEDKJKABPPDZNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-0.09542
PSA	47.26
MR	44.1018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.04914
PM7_Total_Energy_ev	-1811.87532
PM7_Electronic_Energy_ev	-10321.76851
PM7_Dipole_Debye	2.30145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	178.29
PM7_COSMO_Volue_cubic_ang	191.66
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	10.057
PM7_Global_Hardness_ev	5.0285
PM7_Global_Softness_ev	0.19886646117132345
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.257125
PM7_Electrophilicity_ev	1.939492119916476
OPENEYE_Name	(3~{S})-3-hydroxyquinuclidine-3-carbonitrile
SMILES	C(#N)C1(CN2CCC1CC2)O
Canonical_SMILES	N#C[C@@]1(O)CN2CC[C@H]1CC2
InChI	1/C8H12N2O/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-4,6H2
InChI_3D	1S/C8H12N2O/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-4,6H2/t8-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)/rA:23cCCCCCCCCNNOHHHHHHHHHHHH/rB:;;s2;s3;;s2s3;s1s6s7;t1;s4s5s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;/rC:2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;3.1676,.5103,0;-.7521,2.1473,0;1.0543,-1.6102,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;1.5465,-1.698,0;
Duplicates	ChEBI192577_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192577_s0.sdf