CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186577_p7 (2528432)

Formula C₁₄H₂₅N₃O₃

MW 283.37

InChIKey NXYXKQFICFQCLH-NFNOJLHHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.2562

PSA 97.68

MR 77.6578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.92663

PM7_Total_Energy_ev -3483.81965

PM7_Electronic_Energy_ev -26992.64733

PM7_Dipole_Debye 24.97747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.665

PM7_LUMO_Energy_ev -8.737

PM7_COSMO_Area_square_ang 307.52

PM7_COSMO_Volue_cubic_ang 361.87

PM7_Electron_Affinity_ev 8.737

PM7_Ionization_Energy_ev 15.665

PM7_Energy_Gap_ev 6.928

PM7_Global_Hardness_ev 3.464

PM7_Global_Softness_ev 0.28868360277136257

PM7_Chemical_Potential_ev -12.201

PM7_Electronigativity_ev 12.201

PM7_Back_Donation_Energy_ev -0.866

PM7_Electrophilicity_ev 21.487355802540417

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

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

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

InChI 1/C14H23N3O3/c1-13(2)9-5-6-14(13,10(18)7-9)12(19)20-16-11(15)8-17(3)4/h9H,5-8H2,1-4H3,(H2,15,16)/p+2/fC14H25N3O3/h16-17H,15H2/q+2

InChI_3D 1S/C14H24N3O3/c1-13(2)9-5-6-14(13,10(18)7-9)12(19)20-16-11(15)8-17(3)4/h9,16H,5-8,15H2,1-4H3/p+1/b16-11-/t9-,14+/m1/s1

AuxInfo 1/1/N:10,11,12,13,5,6,4,14,7,1,3,2,9,8,16,15,17,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s9;s9;;;s3;w3;s3;s12s13s14;d1;d2;s2s15;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s15;s17;/rC:0,1.018,0;-.8786,3.2822,0;-3.4767,3.7822,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-2.4767,5.7822,0;-3.4767,6.7822,0;-3.4767,4.7822,0;-2.6107,3.2822,0;-4.3427,3.2822,0;-3.4767,5.7822,0;.8675,1.5154,0;-.0126,3.7822,0;-1.7446,3.7822,0;.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;.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;-2.4767,5.2822,0;-2.4767,6.2822,0;-1.9767,5.7822,0;-2.9767,6.7822,0;-3.9767,6.7822,0;-3.4767,7.2822,0;-2.9767,4.7822,0;-3.9767,4.7822,0;-4.7757,3.5322,0;-4.3427,2.7822,0;-2.6107,2.7822,0;-3.9767,5.7822,0;

Duplicates CHEMBL5186577_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.sdf

Formula	C₁₄H₂₅N₃O₃
MW	283.37
InChIKey	NXYXKQFICFQCLH-NFNOJLHHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.2562
PSA	97.68
MR	77.6578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.92663
PM7_Total_Energy_ev	-3483.81965
PM7_Electronic_Energy_ev	-26992.64733
PM7_Dipole_Debye	24.97747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.665
PM7_LUMO_Energy_ev	-8.737
PM7_COSMO_Area_square_ang	307.52
PM7_COSMO_Volue_cubic_ang	361.87
PM7_Electron_Affinity_ev	8.737
PM7_Ionization_Energy_ev	15.665
PM7_Energy_Gap_ev	6.928
PM7_Global_Hardness_ev	3.464
PM7_Global_Softness_ev	0.28868360277136257
PM7_Chemical_Potential_ev	-12.201
PM7_Electronigativity_ev	12.201
PM7_Back_Donation_Energy_ev	-0.866
PM7_Electrophilicity_ev	21.487355802540417
OPENEYE_Name	[(2~{Z})-2-amino-2-[(1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carbonyl]oxyiminio-ethyl]-dimethyl-ammonium
SMILES	C1(=O)CC2CCC1(C2(C)C)C(=O)O[NH+]=C(C[NH+](C)C)N
Canonical_SMILES	C[NH+](C/C(=[NH]/OC(=O)[C@]12CC[C@@H](C2(C)C)CC1=O)/N)C
InChI	1/C14H23N3O3/c1-13(2)9-5-6-14(13,10(18)7-9)12(19)20-16-11(15)8-17(3)4/h9H,5-8H2,1-4H3,(H2,15,16)/p+2/fC14H25N3O3/h16-17H,15H2/q+2
InChI_3D	1S/C14H24N3O3/c1-13(2)9-5-6-14(13,10(18)7-9)12(19)20-16-11(15)8-17(3)4/h9,16H,5-8,15H2,1-4H3/p+1/b16-11-/t9-,14+/m1/s1
AuxInfo	1/1/N:10,11,12,13,5,6,4,14,7,1,3,2,9,8,16,15,17,18,19,20/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s4s5;s1s2s6;s7s8;s9;s9;;;s3;w3;s3;s12s13s14;d1;d2;s2s15;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s15;s17;/rC:0,1.018,0;-.8786,3.2822,0;-3.4767,3.7822,0;;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;.9395,1.5661,0;.9413,-.5662,0;-2.4767,5.7822,0;-3.4767,6.7822,0;-3.4767,4.7822,0;-2.6107,3.2822,0;-4.3427,3.2822,0;-3.4767,5.7822,0;.8675,1.5154,0;-.0126,3.7822,0;-1.7446,3.7822,0;.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;.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;-2.4767,5.2822,0;-2.4767,6.2822,0;-1.9767,5.7822,0;-2.9767,6.7822,0;-3.9767,6.7822,0;-3.4767,7.2822,0;-2.9767,4.7822,0;-3.9767,4.7822,0;-4.7757,3.5322,0;-4.3427,2.7822,0;-2.6107,2.7822,0;-3.9767,5.7822,0;
Duplicates	CHEMBL5186577_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p7.sdf