CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101912_p0 (2058)

Formula C₁₆H₁₉N₃O₆

MW 349.34

InChIKey HZZHHYICDCJCJK-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -0.4353

PSA 111.17

MR 90.2334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.1841

PM7_Total_Energy_ev -4548.81417

PM7_Electronic_Energy_ev -36201.0637

PM7_Dipole_Debye 1.39015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 329.7

PM7_COSMO_Volue_cubic_ang 395.81

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.8831485215053765

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-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)OC)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)OC

InChI 1/C16H19N3O6/c1-18-8-5-19-12-9(20)4-10(23-2)13(21)11(12)7(6-25-15(17)22)16(19,24-3)14(8)18/h4,7-8,14H,5-6H2,1-3H3,(H2,17,22)/f/h17H2

InChI_3D 1S/C16H19N3O6/c1-18-8-5-19-12-9(20)4-10(23-2)13(21)11(12)7(6-25-15(17)22)16(19,24-3)14(8)18/h4,7-8,14H,5-6H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-,18-/m1/s1

AuxInfo 1/1/N:13,14,15,1,8,16,9,10,5,4,2,3,6,11,7,12,19,18,17,20,21,22,23,25,24/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;;;s9;s3s8s12;s10s11s13;s7;d5;d6;d7;s4s14;s7s16;s12s15;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;1.3031,-4.8412,0;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;2.8701,-4.8034,0;2.1691,-3.3412,0;2.4781,-1.0739,0;4.5608,-2.2764,0;.4371,-5.3412,0;1.5,.866,0;-.5,-2.5981,0;2.1691,-5.3412,0;-1.5,-.866,0;1.3031,-3.8412,0;2.7656,-3.8089,0;-.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;3.3674,-4.7511,0;2.3729,-4.8557,0;2.9224,-5.3007,0;2.4191,-3.7742,0;2.6021,-3.0912,0;.4371,-5.8412,0;.0041,-5.0912,0;

Duplicates CHEMBL101912_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.sdf

Formula	C₁₆H₁₉N₃O₆
MW	349.34
InChIKey	HZZHHYICDCJCJK-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-0.4353
PSA	111.17
MR	90.2334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.1841
PM7_Total_Energy_ev	-4548.81417
PM7_Electronic_Energy_ev	-36201.0637
PM7_Dipole_Debye	1.39015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	329.7
PM7_COSMO_Volue_cubic_ang	395.81
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.8831485215053765
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-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)OC)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)OC
InChI	1/C16H19N3O6/c1-18-8-5-19-12-9(20)4-10(23-2)13(21)11(12)7(6-25-15(17)22)16(19,24-3)14(8)18/h4,7-8,14H,5-6H2,1-3H3,(H2,17,22)/f/h17H2
InChI_3D	1S/C16H19N3O6/c1-18-8-5-19-12-9(20)4-10(23-2)13(21)11(12)7(6-25-15(17)22)16(19,24-3)14(8)18/h4,7-8,14H,5-6H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-,18-/m1/s1
AuxInfo	1/1/N:13,14,15,1,8,16,9,10,5,4,2,3,6,11,7,12,19,18,17,20,21,22,23,25,24/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;s2s4;;;s2;s8;s10;s9s11;;;;s9;s3s8s12;s10s11s13;s7;d5;d6;d7;s4s14;s7s16;s12s15;s1;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;/rC:;1,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;0,-1.7321,0;1.3031,-4.8412,0;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;2.8701,-4.8034,0;2.1691,-3.3412,0;2.4781,-1.0739,0;4.5608,-2.2764,0;.4371,-5.3412,0;1.5,.866,0;-.5,-2.5981,0;2.1691,-5.3412,0;-1.5,-.866,0;1.3031,-3.8412,0;2.7656,-3.8089,0;-.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;3.3674,-4.7511,0;2.3729,-4.8557,0;2.9224,-5.3007,0;2.4191,-3.7742,0;2.6021,-3.0912,0;.4371,-5.8412,0;.0041,-5.0912,0;
Duplicates	CHEMBL101912_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p0.sdf