CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102817_p7 (2933)

Formula C₁₇H₂₂N₃O₆

MW 364.38

InChIKey FMMDHGNWABITNT-MCZDEGCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

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 -1.5

logP 0.169

PSA 112.6

MR 96.0031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.10375

PM7_Total_Energy_ev -4705.41739

PM7_Electronic_Energy_ev -39163.58432

PM7_Dipole_Debye 10.16018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.143

PM7_LUMO_Energy_ev -4.542

PM7_COSMO_Area_square_ang 350.47

PM7_COSMO_Volue_cubic_ang 418.26

PM7_Electron_Affinity_ev 4.542

PM7_Ionization_Energy_ev 12.143

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -8.3425

PM7_Electronigativity_ev 8.3425

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 9.156335515063807

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5,12-dimethyl-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 C12=C(C(=O)C(=C(C1=O)OC)C)N3CC4C(C3(C2COC(=O)N)OC)[NH+]4C

Canonical_SMILES COC1=C(C)C(=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/C17H21N3O6/c1-7-12(21)11-10(13(22)14(7)24-3)8(6-26-16(18)23)17(25-4)15-9(19(15)2)5-20(11)17/h8-9,15H,5-6H2,1-4H3,(H2,18,23)/p+1/fC17H22N3O6/h19H,18H2/q+1

InChI_3D 1S/C17H21N3O6/c1-7-12(21)11-10(13(22)14(7)24-3)8(6-26-16(18)23)17(25-4)15-9(19(15)2)5-20(11)17/h8-9,15H,5-6H2,1-4H3,(H2,18,23)/p+1/t8-,9+,15+,17-,19-/m1/s1

AuxInfo 1/1/N:13,14,15,16,8,17,2,9,10,1,3,6,5,4,11,7,12,20,19,18,22,21,23,24,26,25/F:m/rA:48cCCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s1;s8;s10;s9s11;s2;;;;s9;s3s8s12;s10s11s14;s7;d5;d6;d7;s4s15;s7s17;s12s16;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s19;/rC:;-1.9563,.4158,0;-.309,.9511,0;-1.6473,-.5352,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-2.9344,.6237,0;3.1618,3.2092,0;-2.0074,-2.2294,0;-.5931,.333,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;-2.3164,-1.2784,0;3.6899,-.5718,0;.358,.642,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.0384,.1347,0;-2.8305,1.1128,0;-3.4235,.7277,0;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;-2.4829,-2.3839,0;-1.5319,-2.0749,0;-1.8529,-2.705,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;5.1316,-2.2062,0;5.3116,-1.3591,0;3.2112,2.017,0;

Duplicates CHEMBL102817_p7;CHEMBL174833_s0_p7;CHEMBL550411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.sdf

Formula	C₁₇H₂₂N₃O₆
MW	364.38
InChIKey	FMMDHGNWABITNT-MCZDEGCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
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	-1.5
logP	0.169
PSA	112.6
MR	96.0031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.10375
PM7_Total_Energy_ev	-4705.41739
PM7_Electronic_Energy_ev	-39163.58432
PM7_Dipole_Debye	10.16018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.143
PM7_LUMO_Energy_ev	-4.542
PM7_COSMO_Area_square_ang	350.47
PM7_COSMO_Volue_cubic_ang	418.26
PM7_Electron_Affinity_ev	4.542
PM7_Ionization_Energy_ev	12.143
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-8.3425
PM7_Electronigativity_ev	8.3425
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	9.156335515063807
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5,12-dimethyl-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	C12=C(C(=O)C(=C(C1=O)OC)C)N3CC4C(C3(C2COC(=O)N)OC)[NH+]4C
Canonical_SMILES	COC1=C(C)C(=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/C17H21N3O6/c1-7-12(21)11-10(13(22)14(7)24-3)8(6-26-16(18)23)17(25-4)15-9(19(15)2)5-20(11)17/h8-9,15H,5-6H2,1-4H3,(H2,18,23)/p+1/fC17H22N3O6/h19H,18H2/q+1
InChI_3D	1S/C17H21N3O6/c1-7-12(21)11-10(13(22)14(7)24-3)8(6-26-16(18)23)17(25-4)15-9(19(15)2)5-20(11)17/h8-9,15H,5-6H2,1-4H3,(H2,18,23)/p+1/t8-,9+,15+,17-,19-/m1/s1
AuxInfo	1/1/N:13,14,15,16,8,17,2,9,10,1,3,6,5,4,11,7,12,20,19,18,22,21,23,24,26,25/F:m/rA:48cCCCCCCCCCCCCCCCCCNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s1;s8;s10;s9s11;s2;;;;s9;s3s8s12;s10s11s14;s7;d5;d6;d7;s4s15;s7s17;s12s16;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s19;/rC:;-1.9563,.4158,0;-.309,.9511,0;-1.6473,-.5352,0;-.6691,-.7431,0;-1.2872,1.159,0;3.9989,-1.5228,0;.809,2.4899,0;1,0,0;1.809,2.4899,0;2.118,1.5388,0;1.309,.9511,0;-2.9344,.6237,0;3.1618,3.2092,0;-2.0074,-2.2294,0;-.5931,.333,0;2.7118,-.3638,0;.5,1.5388,0;2.7872,2.282,0;4.9771,-1.7307,0;-.3601,-1.6942,0;-1.5962,2.11,0;3.3298,-2.266,0;-2.3164,-1.2784,0;3.6899,-.5718,0;.358,.642,0;.3199,2.5939,0;.8613,2.9872,0;.9477,-.4973,0;1.8613,2.9872,0;2.4526,1.1673,0;-3.0384,.1347,0;-2.8305,1.1128,0;-3.4235,.7277,0;2.6982,3.3965,0;3.6254,3.0219,0;3.3491,3.6728,0;-2.4829,-2.3839,0;-1.5319,-2.0749,0;-1.8529,-2.705,0;-.7476,.8086,0;-.4386,-.1425,0;-1.0686,.1785,0;2.6078,-.8529,0;2.8157,.1252,0;5.1316,-2.2062,0;5.3116,-1.3591,0;3.2112,2.017,0;
Duplicates	CHEMBL102817_p7;CHEMBL174833_s0_p7;CHEMBL550411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p7.sdf