CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102817_p0 (2932)

Formula C₁₇H₂₁N₃O₆

MW 363.37

InChIKey FMMDHGNWABITNT-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

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 -1.5

logP -0.0452

PSA 111.17

MR 95.0404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.16559

PM7_Total_Energy_ev -4698.84215

PM7_Electronic_Energy_ev -38612.06877

PM7_Dipole_Debye 2.8778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 349.84

PM7_COSMO_Volue_cubic_ang 415.71

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.7918370091447016

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5,12-dimethyl-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 C12=C(C(=O)C(=C(C1=O)OC)C)N3CC4C(C3(C2COC(=O)N)OC)N4C

Canonical_SMILES COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2C)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)/f/h18H2

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)/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:47cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.7382,2.591,0;-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;3.5837,3.0665,0;3.8927,2.1155,0;4.2137,2.7455,0;-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;

Duplicates CHEMBL102817_p0;CHEMBL174833_s0_p0;CHEMBL550411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.sdf

Formula	C₁₇H₂₁N₃O₆
MW	363.37
InChIKey	FMMDHGNWABITNT-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
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	-1.5
logP	-0.0452
PSA	111.17
MR	95.0404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.16559
PM7_Total_Energy_ev	-4698.84215
PM7_Electronic_Energy_ev	-38612.06877
PM7_Dipole_Debye	2.8778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	349.84
PM7_COSMO_Volue_cubic_ang	415.71
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.7918370091447016
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{S},7~{R},8~{S})-7,11-dimethoxy-5,12-dimethyl-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	C12=C(C(=O)C(=C(C1=O)OC)C)N3CC4C(C3(C2COC(=O)N)OC)N4C
Canonical_SMILES	COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2C)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)/f/h18H2
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)/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:47cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.7382,2.591,0;-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;3.5837,3.0665,0;3.8927,2.1155,0;4.2137,2.7455,0;-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;
Duplicates	CHEMBL102817_p0;CHEMBL174833_s0_p0;CHEMBL550411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102817_p0.sdf