CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192565_p7 (2534965)

Formula C₁₂H₁₉N₂O₃

MW 239.29

InChIKey XKWRUNCEDAQSLD-JFDUVSCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.1316

PSA 93.24

MR 63.8901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.22014

PM7_Total_Energy_ev -2981.46786

PM7_Electronic_Energy_ev -20904.61212

PM7_Dipole_Debye 9.87756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.347

PM7_LUMO_Energy_ev -4.593

PM7_COSMO_Area_square_ang 258.57

PM7_COSMO_Volue_cubic_ang 291.76

PM7_Electron_Affinity_ev 4.593

PM7_Ionization_Energy_ev 13.347

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -8.97

PM7_Electronigativity_ev 8.97

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 9.19132967786155

OPENEYE_Name (~{Z})-1-aminoethylidene-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxy-ammonium

SMILES C1(=O)CC2CCC1(C2(C)C)C(=O)O[NH+]=C(C)N

Canonical_SMILES C/C(=[NH]/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)/p+1/fC12H19N2O3/h14H,13H2/q+1

InChI_3D 1S/C12H19N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8,14H,4-6,13H2,1-3H3/b14-7-/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:36cCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/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;s13;/rC:0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-2.6107,5.5322,0;.9395,1.5661,0;.9413,-.5662,0;-1.7446,4.0322,0;-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;-2.1107,5.5322,0;-3.1107,5.5322,0;-2.6107,6.0322,0;.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;-3.4767,3.5322,0;-1.3116,4.2822,0;

Duplicates CHEMBL5192565_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.sdf

Formula	C₁₂H₁₉N₂O₃
MW	239.29
InChIKey	XKWRUNCEDAQSLD-JFDUVSCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.1316
PSA	93.24
MR	63.8901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.22014
PM7_Total_Energy_ev	-2981.46786
PM7_Electronic_Energy_ev	-20904.61212
PM7_Dipole_Debye	9.87756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.347
PM7_LUMO_Energy_ev	-4.593
PM7_COSMO_Area_square_ang	258.57
PM7_COSMO_Volue_cubic_ang	291.76
PM7_Electron_Affinity_ev	4.593
PM7_Ionization_Energy_ev	13.347
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-8.97
PM7_Electronigativity_ev	8.97
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	9.19132967786155
OPENEYE_Name	(~{Z})-1-aminoethylidene-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxy-ammonium
SMILES	C1(=O)CC2CCC1(C2(C)C)C(=O)O[NH+]=C(C)N
Canonical_SMILES	C/C(=[NH]/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)/p+1/fC12H19N2O3/h14H,13H2/q+1
InChI_3D	1S/C12H19N2O3/c1-7(13)14-17-10(16)12-5-4-8(6-9(12)15)11(12,2)3/h8,14H,4-6,13H2,1-3H3/b14-7-/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:36cCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHH/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;s13;/rC:0,1.018,0;-.8786,2.5322,0;-2.6107,4.5322,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-2.6107,5.5322,0;.9395,1.5661,0;.9413,-.5662,0;-1.7446,4.0322,0;-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;-2.1107,5.5322,0;-3.1107,5.5322,0;-2.6107,6.0322,0;.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;-3.4767,3.5322,0;-1.3116,4.2822,0;
Duplicates	CHEMBL5192565_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192565_p7.sdf