CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111123_p7 (12078)

Formula C₁₂H₁₉N₂O

MW 207.29

InChIKey NZHRINUKCMUQBI-DOGNIWNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 6

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 2.83

logP 1.791

PSA 26.03

MR 66.2757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.4247

PM7_Total_Energy_ev -2389.24068

PM7_Electronic_Energy_ev -15678.39974

PM7_Dipole_Debye 11.99336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.403

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 261.91

PM7_COSMO_Volue_cubic_ang 274.64

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 12.403

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -8.0625

PM7_Electronigativity_ev 8.0625

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 7.4880666109895175

OPENEYE_Name (1~{R},5~{S})-~{N}-but-2-ynoxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-imine

SMILES C(#CCON=C1CC2CCC(C1)[NH+]2C)C

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

InChI 1/C12H18N2O/c1-3-4-7-15-13-10-8-11-5-6-12(9-10)14(11)2/h11-12H,5-9H2,1-2H3/p+1/fC12H19N2O/h14H/q+1

InChI_3D 1S/C12H18N2O/c1-3-4-7-15-13-10-8-11-5-6-12(9-10)14(11)2/h11-12H,5-9H2,1-2H3/p+1/b13-10-/t11-,12+/m1/s1

AuxInfo 1/1/N:10,11,1,2,6,7,12,4,5,3,8,9,13,14,15/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;s1;;s2;d3;s8s9s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:2.7279,-3.6822,0;2.2952,-2.7807,0;;-.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;3.1605,-4.5838,0;-2.8595,4.2911,0;1.8625,-1.8791,0;.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;2.7098,-4.8001,0;3.6113,-4.3674,0;3.3769,-5.0345,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;

Duplicates CHEMBL111123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.sdf

Formula	C₁₂H₁₉N₂O
MW	207.29
InChIKey	NZHRINUKCMUQBI-DOGNIWNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	6
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	2.83
logP	1.791
PSA	26.03
MR	66.2757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.4247
PM7_Total_Energy_ev	-2389.24068
PM7_Electronic_Energy_ev	-15678.39974
PM7_Dipole_Debye	11.99336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.403
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	261.91
PM7_COSMO_Volue_cubic_ang	274.64
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	12.403
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-8.0625
PM7_Electronigativity_ev	8.0625
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	7.4880666109895175
OPENEYE_Name	(1~{R},5~{S})-~{N}-but-2-ynoxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-imine
SMILES	C(#CCON=C1CC2CCC(C1)[NH+]2C)C
Canonical_SMILES	CC#CCO/N=C/1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C12H18N2O/c1-3-4-7-15-13-10-8-11-5-6-12(9-10)14(11)2/h11-12H,5-9H2,1-2H3/p+1/fC12H19N2O/h14H/q+1
InChI_3D	1S/C12H18N2O/c1-3-4-7-15-13-10-8-11-5-6-12(9-10)14(11)2/h11-12H,5-9H2,1-2H3/p+1/b13-10-/t11-,12+/m1/s1
AuxInfo	1/1/N:10,11,1,2,6,7,12,4,5,3,8,9,13,14,15/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;;s6;s4s6;s5s7;s1;;s2;d3;s8s9s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:2.7279,-3.6822,0;2.2952,-2.7807,0;;-.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;3.1605,-4.5838,0;-2.8595,4.2911,0;1.8625,-1.8791,0;.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;2.7098,-4.8001,0;3.6113,-4.3674,0;3.3769,-5.0345,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;1.4117,-2.0955,0;2.3132,-1.6628,0;-1.5826,4.1415,0;
Duplicates	CHEMBL111123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p7.sdf