CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109866_p0_t0 (10631)

Formula C₈H₁₄N₂O

MW 154.21

InChIKey QOAKBKOUXFNSEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.0111

PSA 35.83

MR 47.5675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.23264

PM7_Total_Energy_ev -1838.26511

PM7_Electronic_Energy_ev -10675.58558

PM7_Dipole_Debye 2.59821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev 1.024

PM7_COSMO_Area_square_ang 184.13

PM7_COSMO_Volue_cubic_ang 195.83

PM7_Electron_Affinity_ev -1.024

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -4.0455

PM7_Electronigativity_ev 4.0455

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 1.6141700611500147

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

SMILES C1(=NO)CC2CCC(C1)N2C

Canonical_SMILES O/N=C/1C[C@@H]2CC[C@H](C1)N2C

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

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

AuxInfo 1/0/N:8,4,5,2,3,1,6,7,9,10,11/E:(2,3)(4,5)(7,8)/rA:25cCCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;d1;s6s7s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s11;/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;-2.0701,4.8241,0;.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.6461,-1.4284,0;

Duplicates CHEMBL109866_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.sdf

Formula	C₈H₁₄N₂O
MW	154.21
InChIKey	QOAKBKOUXFNSEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.0111
PSA	35.83
MR	47.5675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.23264
PM7_Total_Energy_ev	-1838.26511
PM7_Electronic_Energy_ev	-10675.58558
PM7_Dipole_Debye	2.59821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	1.024
PM7_COSMO_Area_square_ang	184.13
PM7_COSMO_Volue_cubic_ang	195.83
PM7_Electron_Affinity_ev	-1.024
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-4.0455
PM7_Electronigativity_ev	4.0455
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	1.6141700611500147
OPENEYE_Name	(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-one oxime
SMILES	C1(=NO)CC2CCC(C1)N2C
Canonical_SMILES	O/N=C/1C[C@@H]2CC[C@H](C1)N2C
InChI	1/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3
InChI_3D	1S/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h7-8,11H,2-5H2,1H3/b9-6-/t7-,8+/m1/s1
AuxInfo	1/0/N:8,4,5,2,3,1,6,7,9,10,11/E:(2,3)(4,5)(7,8)/rA:25cCCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;d1;s6s7s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s11;/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;-2.0701,4.8241,0;.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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.6461,-1.4284,0;
Duplicates	CHEMBL109866_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t0.sdf