CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111679_p0 (12746)

Formula C₉H₁₆N₂O

MW 168.24

InChIKey RLKNBBVRNYWBCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.1833

PSA 24.83

MR 52.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.81027

PM7_Total_Energy_ev -1987.80993

PM7_Electronic_Energy_ev -12126.66587

PM7_Dipole_Debye 2.26923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev 1.16

PM7_COSMO_Area_square_ang 206.33

PM7_COSMO_Volue_cubic_ang 217.79

PM7_Electron_Affinity_ev -1.16

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 10.183

PM7_Global_Hardness_ev 5.0915

PM7_Global_Softness_ev 0.1964057743297653

PM7_Chemical_Potential_ev -3.9315

PM7_Electronigativity_ev 3.9315

PM7_Back_Donation_Energy_ev -1.272875

PM7_Electrophilicity_ev 1.5178918049690662

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

SMILES C1(=NOC)CC2CCC(C1)N2C

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

InChI 1/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3

InChI_3D 1S/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3/b10-7-/t8-,9+/m1/s1

AuxInfo 1/0/N:8,9,4,5,2,3,1,6,7,10,11,12/E:(3,4)(5,6)(8,9)/rA:28cCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;;d1;s6s7s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/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;2.187,-2.5553,0;.7572,-1.5777,0;-1.9728,3.8288,0;1.7543,-1.6538,0;-.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;2.6378,-2.339,0;1.7362,-2.7716,0;2.4033,-3.0061,0;

Duplicates CHEMBL111679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.sdf

Formula	C₉H₁₆N₂O
MW	168.24
InChIKey	RLKNBBVRNYWBCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.1833
PSA	24.83
MR	52.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.81027
PM7_Total_Energy_ev	-1987.80993
PM7_Electronic_Energy_ev	-12126.66587
PM7_Dipole_Debye	2.26923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	1.16
PM7_COSMO_Area_square_ang	206.33
PM7_COSMO_Volue_cubic_ang	217.79
PM7_Electron_Affinity_ev	-1.16
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	10.183
PM7_Global_Hardness_ev	5.0915
PM7_Global_Softness_ev	0.1964057743297653
PM7_Chemical_Potential_ev	-3.9315
PM7_Electronigativity_ev	3.9315
PM7_Back_Donation_Energy_ev	-1.272875
PM7_Electrophilicity_ev	1.5178918049690662
OPENEYE_Name	(1~{R},5~{S})-~{N}-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILES	C1(=NOC)CC2CCC(C1)N2C
Canonical_SMILES	CO/N=C/1C[C@@H]2CC[C@H](C1)N2C
InChI	1/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3
InChI_3D	1S/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3/b10-7-/t8-,9+/m1/s1
AuxInfo	1/0/N:8,9,4,5,2,3,1,6,7,10,11,12/E:(3,4)(5,6)(8,9)/rA:28cCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2s4;s3s5;;;d1;s6s7s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/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;2.187,-2.5553,0;.7572,-1.5777,0;-1.9728,3.8288,0;1.7543,-1.6538,0;-.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;2.6378,-2.339,0;1.7362,-2.7716,0;2.4033,-3.0061,0;
Duplicates	CHEMBL111679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p0.sdf