CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111679_p7 (12747)

Formula C₉H₁₇N₂O

MW 169.25

InChIKey RLKNBBVRNYWBCS-YLQZJMILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.3975

PSA 26.03

MR 53.6927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.90718

PM7_Total_Energy_ev -1994.98456

PM7_Electronic_Energy_ev -12444.09606

PM7_Dipole_Debye 7.85191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.92

PM7_LUMO_Energy_ev -3.779

PM7_COSMO_Area_square_ang 208.22

PM7_COSMO_Volue_cubic_ang 221.86

PM7_Electron_Affinity_ev 3.779

PM7_Ionization_Energy_ev 12.92

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -8.3495

PM7_Electronigativity_ev 8.3495

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 7.626534323378186

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

SMILES C1(=NOC)CC2CCC(C1)[NH+]2C

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

InChI 1/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3/p+1/fC9H17N2O/h11H/q+1

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

AuxInfo 1/1/N:8,9,4,5,2,3,1,6,7,10,11,12/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:29cCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;-2.8595,4.2911,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.6378,-2.339,0;1.7362,-2.7716,0;2.4033,-3.0061,0;-1.5826,4.1415,0;

Duplicates CHEMBL111679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.sdf

Formula	C₉H₁₇N₂O
MW	169.25
InChIKey	RLKNBBVRNYWBCS-YLQZJMILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.3975
PSA	26.03
MR	53.6927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.90718
PM7_Total_Energy_ev	-1994.98456
PM7_Electronic_Energy_ev	-12444.09606
PM7_Dipole_Debye	7.85191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.92
PM7_LUMO_Energy_ev	-3.779
PM7_COSMO_Area_square_ang	208.22
PM7_COSMO_Volue_cubic_ang	221.86
PM7_Electron_Affinity_ev	3.779
PM7_Ionization_Energy_ev	12.92
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-8.3495
PM7_Electronigativity_ev	8.3495
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	7.626534323378186
OPENEYE_Name	(1~{R},5~{S})-~{N}-methoxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C1(=NOC)CC2CCC(C1)[NH+]2C
Canonical_SMILES	CO/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3/p+1/fC9H17N2O/h11H/q+1
InChI_3D	1S/C9H16N2O/c1-11-8-3-4-9(11)6-7(5-8)10-12-2/h8-9H,3-6H2,1-2H3/p+1/b10-7-/t8-,9+/m1/s1
AuxInfo	1/1/N:8,9,4,5,2,3,1,6,7,10,11,12/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:29cCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/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;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;-2.8595,4.2911,0;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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.6378,-2.339,0;1.7362,-2.7716,0;2.4033,-3.0061,0;-1.5826,4.1415,0;
Duplicates	CHEMBL111679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111679_p7.sdf