CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112372_s0 (13557)

Formula C₁₄H₁₉NO₆

MW 297.31

InChIKey ZUJDLWWYFIZERS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

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 -0.75

logP -0.6

PSA 108.25

MR 72.0411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.4704

PM7_Total_Energy_ev -3933.82777

PM7_Electronic_Energy_ev -28331.68276

PM7_Dipole_Debye 4.63878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 306.86

PM7_COSMO_Volue_cubic_ang 349.71

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.0778215355805245

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

SMILES c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)NC(=O)C

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccccc2)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C

InChI 1/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12+,13-,14-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,14,7,6,11,8,10,9,12,15,20,16,19,18,21,17/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s8;s7;s11;s7s8;d7;s11s12;s9;s10;s14;s6s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s18;s19;s20;/rC:-4.5299,3.4977,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-3.2346,1.9602,0;-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;-4.852,3.8801,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-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 CHEMBL112372_s0;CHEMBL2303799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.sdf

Formula	C₁₄H₁₉NO₆
MW	297.31
InChIKey	ZUJDLWWYFIZERS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
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	-0.75
logP	-0.6
PSA	108.25
MR	72.0411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.4704
PM7_Total_Energy_ev	-3933.82777
PM7_Electronic_Energy_ev	-28331.68276
PM7_Dipole_Debye	4.63878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	306.86
PM7_COSMO_Volue_cubic_ang	349.71
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.0778215355805245
OPENEYE_Name	~{N}-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxy-tetrahydropyran-3-yl]acetamide
SMILES	c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccccc2)[C@H]([C@@H]([C@@H]1O)O)NC(=O)C
InChI	1/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12+,13-,14-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,14,7,6,11,8,10,9,12,15,20,16,19,18,21,17/E:(3,4)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s8;s7;s11;s7s8;d7;s11s12;s9;s10;s14;s6s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s18;s19;s20;/rC:-4.5299,3.4977,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-3.2346,1.9602,0;-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;-4.852,3.8801,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-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	CHEMBL112372_s0;CHEMBL2303799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112372_s0.sdf