CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192823 (2535264)

Formula C₁₄H₁₉NO₅

MW 281.31

InChIKey PTWUZWMURWRZQX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP -0.0568

PSA 99.02

MR 70.8956

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.05371

PM7_Total_Energy_ev -3639.13265

PM7_Electronic_Energy_ev -25216.15478

PM7_Dipole_Debye 7.13382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 299.47

PM7_COSMO_Volue_cubic_ang 327.68

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.902675853233017

OPENEYE_Name 3-methyl-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]benzamide

SMILES c1cc(cc(c1)C)C(=O)NC2C(C(C(C(O2)C)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1cccc(c1)C

InChI 1/C14H19NO5/c1-7-4-3-5-9(6-7)13(19)15-14-12(18)11(17)10(16)8(2)20-14/h3-6,8,10-12,14,16-18H,1-2H3,(H,15,19)/f/h15H

InChI_3D 1S/C14H19NO5/c1-7-4-3-5-9(6-7)13(19)15-14-12(18)11(17)10(16)8(2)20-14/h3-6,8,10-12,14,16-18H,1-2H3,(H,15,19)/t8-,10+,11+,12-,14-/m0/s1

AuxInfo 1/1/N:13,14,1,3,2,4,6,11,5,9,8,10,7,12,15,19,18,20,16,17/F:m/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s9;s10;s6;s11;s7s12;d7;s11s12;s8;s9;s10;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;/rC:2.2542,5.256,0;1.9044,4.3192,0;1.6123,6.0295,0;.2772,4.9214,0;.9192,4.1479,0;.6205,5.8661,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0182,6.6356,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.7472,5.3395,0;2.2238,3.9344,0;1.7872,6.4979,0;-.2154,4.8358,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3666,6.955,0;-.4029,6.3163,0;-.3375,7.0204,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5192823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.sdf

Formula	C₁₄H₁₉NO₅
MW	281.31
InChIKey	PTWUZWMURWRZQX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	-0.0568
PSA	99.02
MR	70.8956
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.05371
PM7_Total_Energy_ev	-3639.13265
PM7_Electronic_Energy_ev	-25216.15478
PM7_Dipole_Debye	7.13382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	299.47
PM7_COSMO_Volue_cubic_ang	327.68
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.902675853233017
OPENEYE_Name	3-methyl-~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]benzamide
SMILES	c1cc(cc(c1)C)C(=O)NC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1cccc(c1)C
InChI	1/C14H19NO5/c1-7-4-3-5-9(6-7)13(19)15-14-12(18)11(17)10(16)8(2)20-14/h3-6,8,10-12,14,16-18H,1-2H3,(H,15,19)/f/h15H
InChI_3D	1S/C14H19NO5/c1-7-4-3-5-9(6-7)13(19)15-14-12(18)11(17)10(16)8(2)20-14/h3-6,8,10-12,14,16-18H,1-2H3,(H,15,19)/t8-,10+,11+,12-,14-/m0/s1
AuxInfo	1/1/N:13,14,1,3,2,4,6,11,5,9,8,10,7,12,15,19,18,20,16,17/F:m/rA:39cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;s8;s9;s10;s6;s11;s7s12;d7;s11s12;s8;s9;s10;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;s20;/rC:2.2542,5.256,0;1.9044,4.3192,0;1.6123,6.0295,0;.2772,4.9214,0;.9192,4.1479,0;.6205,5.8661,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0182,6.6356,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.7472,5.3395,0;2.2238,3.9344,0;1.7872,6.4979,0;-.2154,4.8358,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3666,6.955,0;-.4029,6.3163,0;-.3375,7.0204,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5192823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192823.sdf