CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109866_p7_t0 (10633)

Formula C₈H₁₅N₂O

MW 155.22

InChIKey QOAKBKOUXFNSEM-KDYSVJOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.2253

PSA 37.03

MR 48.5302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.68054

PM7_Total_Energy_ev -1845.34508

PM7_Electronic_Energy_ev -10977.1679

PM7_Dipole_Debye 6.94583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.616

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 186.04

PM7_COSMO_Volue_cubic_ang 199.99

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 13.616

PM7_Energy_Gap_ev 9.726

PM7_Global_Hardness_ev 4.863

PM7_Global_Softness_ev 0.20563438206868187

PM7_Chemical_Potential_ev -8.753

PM7_Electronigativity_ev 8.753

PM7_Back_Donation_Energy_ev -1.21575

PM7_Electrophilicity_ev 7.87734001645075

OPENEYE_Name (1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one oxime

SMILES C1(=NO)CC2CCC(C1)[NH+]2C

Canonical_SMILES O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C

InChI 1/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3/p+1/fC8H15N2O/h10H/q+1

InChI_3D 1S/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3/p+1/b9-6-/t7-,8+/m1/s1

AuxInfo 1/1/N:8,4,5,2,3,1,6,7,9,10,11/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:26cCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;d1;s6s7s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s11;s10;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.6461,-1.4284,0;-1.5826,4.1415,0;

Duplicates CHEMBL109866_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.sdf

Formula	C₈H₁₅N₂O
MW	155.22
InChIKey	QOAKBKOUXFNSEM-KDYSVJOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.2253
PSA	37.03
MR	48.5302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.68054
PM7_Total_Energy_ev	-1845.34508
PM7_Electronic_Energy_ev	-10977.1679
PM7_Dipole_Debye	6.94583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.616
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	186.04
PM7_COSMO_Volue_cubic_ang	199.99
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	13.616
PM7_Energy_Gap_ev	9.726
PM7_Global_Hardness_ev	4.863
PM7_Global_Softness_ev	0.20563438206868187
PM7_Chemical_Potential_ev	-8.753
PM7_Electronigativity_ev	8.753
PM7_Back_Donation_Energy_ev	-1.21575
PM7_Electrophilicity_ev	7.87734001645075
OPENEYE_Name	(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one oxime
SMILES	C1(=NO)CC2CCC(C1)[NH+]2C
Canonical_SMILES	O/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3/p+1/fC8H15N2O/h10H/q+1
InChI_3D	1S/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3/p+1/b9-6-/t7-,8+/m1/s1
AuxInfo	1/1/N:8,4,5,2,3,1,6,7,9,10,11/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:26cCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;d1;s6s7s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s11;s10;/rC:;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.4327,-.9015,0;-1.9728,3.8288,0;1.4298,-.9776,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.6461,-1.4284,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109866_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p7_t0.sdf