CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111123_p0 (12077)

Formula C₁₂H₁₈N₂O

MW 206.29

InChIKey NZHRINUKCMUQBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 6

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 2.83

logP 1.5768

PSA 24.83

MR 65.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.37257

PM7_Total_Energy_ev -2382.03768

PM7_Electronic_Energy_ev -15330.43524

PM7_Dipole_Debye 2.4041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 1.085

PM7_COSMO_Area_square_ang 259.63

PM7_COSMO_Volue_cubic_ang 270.23

PM7_Electron_Affinity_ev -1.085

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 10.114

PM7_Global_Hardness_ev 5.057

PM7_Global_Softness_ev 0.19774569903104608

PM7_Chemical_Potential_ev -3.972

PM7_Electronigativity_ev 3.972

PM7_Back_Donation_Energy_ev -1.26425

PM7_Electrophilicity_ev 1.5598955902709115

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

SMILES C(#CCON=C1CC2CCC(C1)N2C)C

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

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

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/b13-10-/t11-,12+/m1/s1

AuxInfo 1/0/N:10,11,1,2,6,7,12,4,5,3,8,9,13,14,15/E:(5,6)(8,9)(11,12)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.4117,-2.0955,0;2.3132,-1.6628,0;

Duplicates CHEMBL111123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.sdf

Formula	C₁₂H₁₈N₂O
MW	206.29
InChIKey	NZHRINUKCMUQBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	6
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	2.83
logP	1.5768
PSA	24.83
MR	65.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.37257
PM7_Total_Energy_ev	-2382.03768
PM7_Electronic_Energy_ev	-15330.43524
PM7_Dipole_Debye	2.4041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	1.085
PM7_COSMO_Area_square_ang	259.63
PM7_COSMO_Volue_cubic_ang	270.23
PM7_Electron_Affinity_ev	-1.085
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	10.114
PM7_Global_Hardness_ev	5.057
PM7_Global_Softness_ev	0.19774569903104608
PM7_Chemical_Potential_ev	-3.972
PM7_Electronigativity_ev	3.972
PM7_Back_Donation_Energy_ev	-1.26425
PM7_Electrophilicity_ev	1.5598955902709115
OPENEYE_Name	(1~{R},5~{S})-~{N}-but-2-ynoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILES	C(#CCON=C1CC2CCC(C1)N2C)C
Canonical_SMILES	CC#CCO/N=C/1C[C@@H]2CC[C@H](C1)N2C
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
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/b13-10-/t11-,12+/m1/s1
AuxInfo	1/0/N:10,11,1,2,6,7,12,4,5,3,8,9,13,14,15/E:(5,6)(8,9)(11,12)/rA:33cCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;1.4117,-2.0955,0;2.3132,-1.6628,0;
Duplicates	CHEMBL111123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111123_p0.sdf