CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110210_p7_t0 (11030)

Formula C₈H₁₃N₂O₂

MW 169.2

InChIKey TZNZXQTWTDSGLY-DNFAAFPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.3902

PSA 62.87

MR 48.2854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.14556

PM7_Total_Energy_ev -2112.53717

PM7_Electronic_Energy_ev -11694.54745

PM7_Dipole_Debye 15.50129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.692

PM7_LUMO_Energy_ev -3.992

PM7_COSMO_Area_square_ang 196.25

PM7_COSMO_Volue_cubic_ang 204.4

PM7_Electron_Affinity_ev 3.992

PM7_Ionization_Energy_ev 12.692

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -8.342

PM7_Electronigativity_ev 8.342

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 7.9987314942528736

OPENEYE_Name 3-piperidin-1-ium-4-ylisoxazol-5-ol

SMILES c1c(noc1O)C2CC[NH2+]CC2

Canonical_SMILES Oc1onc(c1)C1CC[NH2+]CC1

InChI 1/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2/p+1/fC8H13N2O2/h9H/q+1

InChI_3D 1S/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2/p+1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,10,9,12,11/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s2s4s5;d2;s6s7;s3s9;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;s10;/rC:.8792,-2.3129,0;1.1236,-1.3417,0;1.7274,-2.8424,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1227,-1.2716,0;0,2.0104,0;2.4974,-2.2037,0;1.7946,-3.8401,0;.4154,-2.4998,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;1.3793,-4.1187,0;.3221,2.3928,0;

Duplicates CHEMBL110210_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.sdf

Formula	C₈H₁₃N₂O₂
MW	169.2
InChIKey	TZNZXQTWTDSGLY-DNFAAFPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.3902
PSA	62.87
MR	48.2854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.14556
PM7_Total_Energy_ev	-2112.53717
PM7_Electronic_Energy_ev	-11694.54745
PM7_Dipole_Debye	15.50129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.692
PM7_LUMO_Energy_ev	-3.992
PM7_COSMO_Area_square_ang	196.25
PM7_COSMO_Volue_cubic_ang	204.4
PM7_Electron_Affinity_ev	3.992
PM7_Ionization_Energy_ev	12.692
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-8.342
PM7_Electronigativity_ev	8.342
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	7.9987314942528736
OPENEYE_Name	3-piperidin-1-ium-4-ylisoxazol-5-ol
SMILES	c1c(noc1O)C2CC[NH2+]CC2
Canonical_SMILES	Oc1onc(c1)C1CC[NH2+]CC1
InChI	1/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2/p+1/fC8H13N2O2/h9H/q+1
InChI_3D	1S/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2/p+1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,10,9,12,11/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s2s4s5;d2;s6s7;s3s9;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;s10;/rC:.8792,-2.3129,0;1.1236,-1.3417,0;1.7274,-2.8424,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1227,-1.2716,0;0,2.0104,0;2.4974,-2.2037,0;1.7946,-3.8401,0;.4154,-2.4998,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.3221,2.3928,0;1.3793,-4.1187,0;.3221,2.3928,0;
Duplicates	CHEMBL110210_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p7_t0.sdf