CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102321_p0 (2470)

Formula C₁₅H₁₇N₃O₆

MW 335.32

InChIKey LYPUEVFGXHYKBG-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -1.0894

PSA 122.17

MR 85.5032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.14277

PM7_Total_Energy_ev -4399.22502

PM7_Electronic_Energy_ev -33352.66165

PM7_Dipole_Debye 3.2354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.802

PM7_COSMO_Area_square_ang 319.18

PM7_COSMO_Volue_cubic_ang 367.96

PM7_Electron_Affinity_ev 1.802

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -5.598

PM7_Electronigativity_ev 5.598

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 4.127713909378293

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{R})-7-hydroxy-11-methoxy-5-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

SMILES C1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)OC

Canonical_SMILES COC1=CC(=O)C2=C(C1=O)[C@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2C)O

InChI 1/C15H17N3O6/c1-17-7-4-18-11-8(19)3-9(23-2)12(20)10(11)6(5-24-14(16)21)15(18,22)13(7)17/h3,6-7,13,22H,4-5H2,1-2H3,(H2,16,21)/f/h16H2

InChI_3D 1S/C15H17N3O6/c1-17-7-4-18-11-8(19)3-9(23-2)12(20)10(11)6(5-24-14(16)21)15(18,22)13(7)17/h3,6-7,13,22H,4-5H2,1-2H3,(H2,16,21)/t6-,7-,13-,15+,17+/m0/s1

AuxInfo 1/1/N:13,14,1,8,15,9,10,5,4,2,3,6,11,7,12,18,17,16,19,20,21,22,23,24/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;;s9;s3s8s12;s10s11s13;s7;d5;d6;d7;s12;s4s14;s7s15;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s22;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5441,-5.7228,0;3.3917,-.6672,0;1.6691,-2.4752,0;4.0608,-1.4103,0;3.5608,-2.2764,0;2.5827,-2.0685,0;5.4268,-2.7764,0;-2,-1.7321,0;2.5441,-3.9907,0;2.4781,-1.0739,0;4.5608,-2.2764,0;3.0441,-6.5888,0;1.5,.866,0;-.5,-2.5981,0;1.5441,-5.7228,0;1.7167,-1.5685,0;-1.5,-.866,0;3.0441,-4.8568,0;-.25,.433,0;3.1417,-.2342,0;3.7962,-.3733,0;1.2646,-2.7691,0;4.4653,-1.1165,0;3.5086,-2.7736,0;5.6768,-2.3434,0;5.8599,-3.0264,0;5.1768,-3.2094,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-2.433,-1.4821,0;2.1111,-4.2407,0;2.9771,-3.7407,0;2.7941,-7.0218,0;3.5441,-6.5888,0;1.7167,-1.0685,0;

Duplicates CHEMBL102321_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.sdf

Formula	C₁₅H₁₇N₃O₆
MW	335.32
InChIKey	LYPUEVFGXHYKBG-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-1.0894
PSA	122.17
MR	85.5032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.14277
PM7_Total_Energy_ev	-4399.22502
PM7_Electronic_Energy_ev	-33352.66165
PM7_Dipole_Debye	3.2354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.802
PM7_COSMO_Area_square_ang	319.18
PM7_COSMO_Volue_cubic_ang	367.96
PM7_Electron_Affinity_ev	1.802
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-5.598
PM7_Electronigativity_ev	5.598
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	4.127713909378293
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{R})-7-hydroxy-11-methoxy-5-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES	C1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)O)N4C)OC
Canonical_SMILES	COC1=CC(=O)C2=C(C1=O)[C@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2C)O
InChI	1/C15H17N3O6/c1-17-7-4-18-11-8(19)3-9(23-2)12(20)10(11)6(5-24-14(16)21)15(18,22)13(7)17/h3,6-7,13,22H,4-5H2,1-2H3,(H2,16,21)/f/h16H2
InChI_3D	1S/C15H17N3O6/c1-17-7-4-18-11-8(19)3-9(23-2)12(20)10(11)6(5-24-14(16)21)15(18,22)13(7)17/h3,6-7,13,22H,4-5H2,1-2H3,(H2,16,21)/t6-,7-,13-,15+,17+/m0/s1
AuxInfo	1/1/N:13,14,1,8,15,9,10,5,4,2,3,6,11,7,12,18,17,16,19,20,21,22,23,24/F:m/rA:41cCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;;s9;s3s8s12;s10s11s13;s7;d5;d6;d7;s12;s4s14;s7s15;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s22;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5441,-5.7228,0;3.3917,-.6672,0;1.6691,-2.4752,0;4.0608,-1.4103,0;3.5608,-2.2764,0;2.5827,-2.0685,0;5.4268,-2.7764,0;-2,-1.7321,0;2.5441,-3.9907,0;2.4781,-1.0739,0;4.5608,-2.2764,0;3.0441,-6.5888,0;1.5,.866,0;-.5,-2.5981,0;1.5441,-5.7228,0;1.7167,-1.5685,0;-1.5,-.866,0;3.0441,-4.8568,0;-.25,.433,0;3.1417,-.2342,0;3.7962,-.3733,0;1.2646,-2.7691,0;4.4653,-1.1165,0;3.5086,-2.7736,0;5.6768,-2.3434,0;5.8599,-3.0264,0;5.1768,-3.2094,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-2.433,-1.4821,0;2.1111,-4.2407,0;2.9771,-3.7407,0;2.7941,-7.0218,0;3.5441,-6.5888,0;1.7167,-1.0685,0;
Duplicates	CHEMBL102321_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102321_p0.sdf