CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186577_p0 (2528431)

Formula C₁₄H₂₃N₃O₃

MW 281.35

InChIKey NXYXKQFICFQCLH-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.4591

PSA 84.99

MR 75.4374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.39959

PM7_Total_Energy_ev -3473.41813

PM7_Electronic_Energy_ev -26378.98856

PM7_Dipole_Debye 2.68981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 301.5

PM7_COSMO_Volue_cubic_ang 352.18

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.194

PM7_Electronigativity_ev 4.194

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 1.9048771929824562

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

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

Canonical_SMILES CN(C/C(=N/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)/f/h15H2

InChI_3D 1S/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)/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:43cCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.9395,1.5661,0;.9413,-.5662,0;-5.2087,4.0322,0;-4.3427,2.5322,0;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;-4.3427,3.5322,0;.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;.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;-4.9587,4.4652,0;-5.4587,3.5992,0;-5.6417,4.2822,0;-4.8427,2.5322,0;-3.8427,2.5322,0;-4.3427,2.0322,0;-3.7267,4.4652,0;-3.2267,3.5992,0;-2.1776,5.7822,0;-3.0437,5.7822,0;

Duplicates CHEMBL5186577_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.sdf

Formula	C₁₄H₂₃N₃O₃
MW	281.35
InChIKey	NXYXKQFICFQCLH-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.4591
PSA	84.99
MR	75.4374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.39959
PM7_Total_Energy_ev	-3473.41813
PM7_Electronic_Energy_ev	-26378.98856
PM7_Dipole_Debye	2.68981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	301.5
PM7_COSMO_Volue_cubic_ang	352.18
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.194
PM7_Electronigativity_ev	4.194
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	1.9048771929824562
OPENEYE_Name	[(~{Z})-[1-amino-2-(dimethylamino)ethylidene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate
SMILES	C1(=O)CC2CCC1(C2(C)C)C(=O)ON=C(CN(C)C)N
Canonical_SMILES	CN(C/C(=N/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)/f/h15H2
InChI_3D	1S/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)/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:43cCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.9395,1.5661,0;.9413,-.5662,0;-5.2087,4.0322,0;-4.3427,2.5322,0;-3.4767,4.0322,0;-1.7446,4.0322,0;-2.6107,5.5322,0;-4.3427,3.5322,0;.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;.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;-4.9587,4.4652,0;-5.4587,3.5992,0;-5.6417,4.2822,0;-4.8427,2.5322,0;-3.8427,2.5322,0;-4.3427,2.0322,0;-3.7267,4.4652,0;-3.2267,3.5992,0;-2.1776,5.7822,0;-3.0437,5.7822,0;
Duplicates	CHEMBL5186577_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186577_p0.sdf