CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198729 (2541656)

Formula C₁₉H₂₅N₃O₇

MW 407.42

InChIKey VIOQEVRPBULCSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP -0.4334

PSA 139.32

MR 100.514

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.59779

PM7_Total_Energy_ev -5293.74031

PM7_Electronic_Energy_ev -41809.96479

PM7_Dipole_Debye 2.16956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 425.19

PM7_COSMO_Volue_cubic_ang 478.09

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.464666627552218

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[(4-allyl-2-methoxy-phenoxy)methyl]triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CC=C)OC)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES C=CCc1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C19H25N3O7/c1-3-4-11-5-6-13(14(7-11)27-2)28-10-12-8-22(21-20-12)19-18(26)17(25)16(24)15(9-23)29-19/h3,5-8,15-19,23-26H,1,4,9-10H2,2H3

InChI_3D 1S/C19H25N3O7/c1-3-4-11-5-6-13(14(7-11)27-2)28-10-12-8-22(21-20-12)19-18(26)17(25)16(24)15(9-23)29-19/h3,5-8,15-19,23-26H,1,4,9-10H2,2H3/t15-,16-,17+,18-,19-/m1/s1

AuxInfo 1/0/N:9,16,10,17,1,2,3,4,19,18,5,8,6,7,14,12,11,13,15,20,21,22,27,25,24,26,28,29,23/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;d9;;s11;s11;s12;s13;;s5s10;s8;s14;s8;d20;s4s15s21;s14s15;s11;s12;s13;s19;s7s16;s6s18;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;-6.2478,-1.1051,0;-5.8463,-2.0209,0;1.0977,3.3012,0;2.0839,3.1358,0;.4568,2.5335,0;2.4329,2.1931,0;.8058,1.5908,0;-2.6434,-4.9984,0;-4.8524,-2.1311,0;-.2823,-1.76,0;3.5703,.8632,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;1.7956,1.4158,0;-.4218,4.1694,0;2.071,4.8857,0;-1.0548,1.6517,0;4.2203,.1032,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;-6.7448,-1.05,0;-5.9516,-.7023,0;-6.1425,-2.4238,0;1.2656,3.7721,0;2.5758,3.2258,0;.1341,2.9154,0;2.864,2.4463,0;.3137,1.5023,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-4.9075,-2.6281,0;-4.7973,-1.6342,0;.1218,-2.0545,0;-.6865,-1.4656,0;3.9503,1.1881,0;3.1903,.5382,0;-.424,4.6694,0;2.5021,5.1389,0;-1.4889,1.8997,0;4.7118,.1946,0;

Duplicates CHEMBL5198729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.sdf

Formula	C₁₉H₂₅N₃O₇
MW	407.42
InChIKey	VIOQEVRPBULCSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	-0.4334
PSA	139.32
MR	100.514
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.59779
PM7_Total_Energy_ev	-5293.74031
PM7_Electronic_Energy_ev	-41809.96479
PM7_Dipole_Debye	2.16956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	425.19
PM7_COSMO_Volue_cubic_ang	478.09
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.464666627552218
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[(4-allyl-2-methoxy-phenoxy)methyl]triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CC=C)OC)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	C=CCc1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C19H25N3O7/c1-3-4-11-5-6-13(14(7-11)27-2)28-10-12-8-22(21-20-12)19-18(26)17(25)16(24)15(9-23)29-19/h3,5-8,15-19,23-26H,1,4,9-10H2,2H3
InChI_3D	1S/C19H25N3O7/c1-3-4-11-5-6-13(14(7-11)27-2)28-10-12-8-22(21-20-12)19-18(26)17(25)16(24)15(9-23)29-19/h3,5-8,15-19,23-26H,1,4,9-10H2,2H3/t15-,16-,17+,18-,19-/m1/s1
AuxInfo	1/0/N:9,16,10,17,1,2,3,4,19,18,5,8,6,7,14,12,11,13,15,20,21,22,27,25,24,26,28,29,23/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;d9;;s11;s11;s12;s13;;s5s10;s8;s14;s8;d20;s4s15s21;s14s15;s11;s12;s13;s19;s7s16;s6s18;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;/rC:-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;-6.2478,-1.1051,0;-5.8463,-2.0209,0;1.0977,3.3012,0;2.0839,3.1358,0;.4568,2.5335,0;2.4329,2.1931,0;.8058,1.5908,0;-2.6434,-4.9984,0;-4.8524,-2.1311,0;-.2823,-1.76,0;3.5703,.8632,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;1.7956,1.4158,0;-.4218,4.1694,0;2.071,4.8857,0;-1.0548,1.6517,0;4.2203,.1032,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;-6.7448,-1.05,0;-5.9516,-.7023,0;-6.1425,-2.4238,0;1.2656,3.7721,0;2.5758,3.2258,0;.1341,2.9154,0;2.864,2.4463,0;.3137,1.5023,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-4.9075,-2.6281,0;-4.7973,-1.6342,0;.1218,-2.0545,0;-.6865,-1.4656,0;3.9503,1.1881,0;3.1903,.5382,0;-.424,4.6694,0;2.5021,5.1389,0;-1.4889,1.8997,0;4.7118,.1946,0;
Duplicates	CHEMBL5198729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198729.sdf