CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101912_p7 (2059)

Formula C₁₆H₂₀N₃O₆

MW 350.35

InChIKey HZZHHYICDCJCJK-LKKOGJEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.56

logP -0.2211

PSA 112.6

MR 91.1961

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.77233

PM7_Total_Energy_ev -4555.36217

PM7_Electronic_Energy_ev -36689.24918

PM7_Dipole_Debye 10.00745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.458

PM7_LUMO_Energy_ev -4.592

PM7_COSMO_Area_square_ang 331.86

PM7_COSMO_Volue_cubic_ang 397.18

PM7_Electron_Affinity_ev 4.592

PM7_Ionization_Energy_ev 12.458

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -8.525

PM7_Electronigativity_ev 8.525

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 9.2392098906687

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[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)[NH+]4C)OC

Canonical_SMILES COC1=CC(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1[N@@H+]2C)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)/p+1/fC16H20N3O6/h18H,17H2/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;6.2053,-1.6778,0;-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;6.3763,-2.1477,0;6.0343,-1.208,0;6.6751,-1.5068,0;-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;4.6476,-2.7688,0;

Duplicates CHEMBL101912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.sdf

Formula	C₁₆H₂₀N₃O₆
MW	350.35
InChIKey	HZZHHYICDCJCJK-LKKOGJEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.56
logP	-0.2211
PSA	112.6
MR	91.1961
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.77233
PM7_Total_Energy_ev	-4555.36217
PM7_Electronic_Energy_ev	-36689.24918
PM7_Dipole_Debye	10.00745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.458
PM7_LUMO_Energy_ev	-4.592
PM7_COSMO_Area_square_ang	331.86
PM7_COSMO_Volue_cubic_ang	397.18
PM7_Electron_Affinity_ev	4.592
PM7_Ionization_Energy_ev	12.458
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-8.525
PM7_Electronigativity_ev	8.525
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	9.2392098906687
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5-methyl-10,13-dioxo-2-aza-5-azoniatetracyclo[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)[NH+]4C)OC
Canonical_SMILES	COC1=CC(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1[N@@H+]2C)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)/p+1/fC16H20N3O6/h18H,17H2/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;6.2053,-1.6778,0;-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;6.3763,-2.1477,0;6.0343,-1.208,0;6.6751,-1.5068,0;-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;4.6476,-2.7688,0;
Duplicates	CHEMBL101912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101912_p7.sdf