CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192565_p0 (2534964)

Formula C₁₂H₁₈N₂O₃

MW 238.29

InChIKey XKWRUNCEDAQSLD-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.9174

PSA 81.75

MR 62.9274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.62491

PM7_Total_Energy_ev -2974.34236

PM7_Electronic_Energy_ev -20684.9356

PM7_Dipole_Debye 4.11374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 253.91

PM7_COSMO_Volue_cubic_ang 289.26

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 1.9578092429766245

OPENEYE_Name [(~{Z})-1-aminoethylideneamino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate

SMILES C1(=O)CC2CCC1(C2(C)C)C(=O)ON=C(C)N

Canonical_SMILES C/C(=N/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N

InChI 1/C12H18N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8H,4-6H2,1-3H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H18N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8H,4-6H2,1-3H3,(H2,13,14)/t8-,12+/m1/s1

AuxInfo 1/1/N:10,11,12,5,6,4,3,7,1,2,9,8,14,13,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s3;s9;s9;w3;s3;d1;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:0,1.018,0;-.8786,2.5322,0;-3.4767,3.0322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-4.3427,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-2.6107,2.5322,0;-3.4767,4.0322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-4.0927,2.0992,0;-4.5927,2.9652,0;-4.7757,2.2822,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.9097,4.2822,0;-3.0437,4.2822,0;

Duplicates CHEMBL5192565_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.sdf

Formula	C₁₂H₁₈N₂O₃
MW	238.29
InChIKey	XKWRUNCEDAQSLD-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.9174
PSA	81.75
MR	62.9274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.62491
PM7_Total_Energy_ev	-2974.34236
PM7_Electronic_Energy_ev	-20684.9356
PM7_Dipole_Debye	4.11374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	253.91
PM7_COSMO_Volue_cubic_ang	289.26
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	1.9578092429766245
OPENEYE_Name	[(~{Z})-1-aminoethylideneamino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate
SMILES	C1(=O)CC2CCC1(C2(C)C)C(=O)ON=C(C)N
Canonical_SMILES	C/C(=N/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N
InChI	1/C12H18N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8H,4-6H2,1-3H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H18N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8H,4-6H2,1-3H3,(H2,13,14)/t8-,12+/m1/s1
AuxInfo	1/1/N:10,11,12,5,6,4,3,7,1,2,9,8,14,13,15,16,17/E:(2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s3;s9;s9;w3;s3;d1;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:0,1.018,0;-.8786,2.5322,0;-3.4767,3.0322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-4.3427,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-2.6107,2.5322,0;-3.4767,4.0322,0;.8675,1.5154,0;-.0126,3.0322,0;-1.7446,3.0322,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-4.0927,2.0992,0;-4.5927,2.9652,0;-4.7757,2.2822,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-3.9097,4.2822,0;-3.0437,4.2822,0;
Duplicates	CHEMBL5192565_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p0.sdf