CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111972_s0 (13091)

Formula C₁₈H₂₀BrNO₆

MW 426.26

InChIKey XCLZKJDWMYDYOK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.3157

PSA 108.25

MR 97.2471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.35255

PM7_Total_Energy_ev -4660.94095

PM7_Electronic_Energy_ev -36532.59127

PM7_Dipole_Debye 4.99414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 375.81

PM7_COSMO_Volue_cubic_ang 437.15

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.993428492955926

OPENEYE_Name ~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(6-bromo-2-naphthyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES c1cc(cc2c1cc(cc2)Br)OC3C(C(C(C(O3)CO)O)O)NC(=O)C

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc3c(c2)ccc(c3)Br)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C

InChI 1/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/t14-,15-,16+,17-,18-/m0/s1

AuxInfo 1/1/N:17,2,1,4,3,6,5,18,11,8,7,10,9,15,12,14,13,16,26,19,24,20,23,22,25,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s12;s13;s14;s12;s11;s15;s11s12;d11;s15s16;s13;s14;s18;s9s16;s10;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;/rC:-4.8761,2.5512,0;-3.1969,4.6111,0;-4.2249,1.785,0;-3.842,5.3815,0;-2.8956,2.9015,0;-5.177,4.2582,0;-3.5372,3.6708,0;-4.5273,3.4943,0;-3.2346,1.9602,0;-4.8321,5.205,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-5.4755,5.9706,0;-5.3685,2.4641,0;-2.7045,4.6981,0;-4.3943,1.3146,0;-3.6712,5.8514,0;-2.4032,2.9885,0;-5.6691,4.1698,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates CHEMBL111972_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.sdf

Formula	C₁₈H₂₀BrNO₆
MW	426.26
InChIKey	XCLZKJDWMYDYOK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.3157
PSA	108.25
MR	97.2471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.35255
PM7_Total_Energy_ev	-4660.94095
PM7_Electronic_Energy_ev	-36532.59127
PM7_Dipole_Debye	4.99414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	375.81
PM7_COSMO_Volue_cubic_ang	437.15
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.993428492955926
OPENEYE_Name	~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-[(6-bromo-2-naphthyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	c1cc(cc2c1cc(cc2)Br)OC3C(C(C(C(O3)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc3c(c2)ccc(c3)Br)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C
InChI	1/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/t14-,15-,16+,17-,18-/m0/s1
AuxInfo	1/1/N:17,2,1,4,3,6,5,18,11,8,7,10,9,15,12,14,13,16,26,19,24,20,23,22,25,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s12;s13;s14;s12;s11;s15;s11s12;d11;s15s16;s13;s14;s18;s9s16;s10;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s22;s23;s24;/rC:-4.8761,2.5512,0;-3.1969,4.6111,0;-4.2249,1.785,0;-3.842,5.3815,0;-2.8956,2.9015,0;-5.177,4.2582,0;-3.5372,3.6708,0;-4.5273,3.4943,0;-3.2346,1.9602,0;-4.8321,5.205,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-5.4755,5.9706,0;-5.3685,2.4641,0;-2.7045,4.6981,0;-4.3943,1.3146,0;-3.6712,5.8514,0;-2.4032,2.9885,0;-5.6691,4.1698,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	CHEMBL111972_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111972_s0.sdf