CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3451 (1268)

Formula C₂₁H₂₇N₃O₆

MW 417.46

InChIKey CSFQQZOIHVWGMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP -0.4302

PSA 128.28

MR 108.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.75123

PM7_Total_Energy_ev -5273.11358

PM7_Electronic_Energy_ev -47938.48284

PM7_Dipole_Debye 4.53821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 373.57

PM7_COSMO_Volue_cubic_ang 507.05

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 2.911835293042525

OPENEYE_Name (~{E})-~{N}-methyl-3-phenyl-~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]imidazol-4-yl]ethyl]prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)N(C)CCc2cn(cn2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3

InChI_3D 1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,10,11,19,21,6,20,7,8,9,16,12,14,13,15,17,22,24,23,30,25,28,27,29,26/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;w10;s11;;s13;s13;s14;s15;;s9;s16;s19;d7s9;s6s7s17;s12s18s21;d12;s16s17;s13;s14;s15;s20;s1;s2;s3;s4;s5;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;s29;s30;/rC:-3.0106,-8.4461,0;-3.4188,-7.5332,0;-2.0165,-8.5549,0;-2.8269,-6.7208,0;-1.4246,-7.7424,0;;1.6196,0,0;-1.8267,-6.8212,0;.3065,-.9519,0;-1.2379,-6.013,0;-1.6434,-5.0989,0;-1.0546,-4.2907,0;1.0976,3.3011,0;2.0838,3.1357,0;.4567,2.5334,0;2.4328,2.193,0;.8057,1.5907,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;3.5702,.8631,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;1.7955,1.4157,0;-.4219,4.1693,0;2.0709,4.8856,0;-1.0549,1.6516,0;4.2202,.1031,0;-3.305,-8.8502,0;-3.916,-7.481,0;-1.8144,-9.0122,0;-3.031,-6.2643,0;-.9275,-7.7968,0;-.4756,.1543,0;2.0953,.1539,0;-.7407,-6.0659,0;-2.1406,-5.046,0;1.2655,3.772,0;2.5757,3.2257,0;.134,2.9153,0;2.8639,2.4462,0;.3136,1.5022,0;-2.5074,-3.768,0;-2.4015,-2.7736,0;-2.9516,-3.2178,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9502,1.188,0;3.1902,.5381,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-.4241,4.6693,0;2.502,5.1388,0;-1.489,1.8996,0;4.7117,.1945,0;

Duplicates ChEBI3451

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.sdf

Formula	C₂₁H₂₇N₃O₆
MW	417.46
InChIKey	CSFQQZOIHVWGMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	-0.4302
PSA	128.28
MR	108.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.75123
PM7_Total_Energy_ev	-5273.11358
PM7_Electronic_Energy_ev	-47938.48284
PM7_Dipole_Debye	4.53821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	373.57
PM7_COSMO_Volue_cubic_ang	507.05
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	2.911835293042525
OPENEYE_Name	(~{E})-~{N}-methyl-3-phenyl-~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)N(C)CCc2cn(cn2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3
InChI_3D	1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,10,11,19,21,6,20,7,8,9,16,12,14,13,15,17,22,24,23,30,25,28,27,29,26/E:(3,4)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;w10;s11;;s13;s13;s14;s15;;s9;s16;s19;d7s9;s6s7s17;s12s18s21;d12;s16s17;s13;s14;s15;s20;s1;s2;s3;s4;s5;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;s29;s30;/rC:-3.0106,-8.4461,0;-3.4188,-7.5332,0;-2.0165,-8.5549,0;-2.8269,-6.7208,0;-1.4246,-7.7424,0;;1.6196,0,0;-1.8267,-6.8212,0;.3065,-.9519,0;-1.2379,-6.013,0;-1.6434,-5.0989,0;-1.0546,-4.2907,0;1.0976,3.3011,0;2.0838,3.1357,0;.4567,2.5334,0;2.4328,2.193,0;.8057,1.5907,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;3.5702,.8631,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;1.7955,1.4157,0;-.4219,4.1693,0;2.0709,4.8856,0;-1.0549,1.6516,0;4.2202,.1031,0;-3.305,-8.8502,0;-3.916,-7.481,0;-1.8144,-9.0122,0;-3.031,-6.2643,0;-.9275,-7.7968,0;-.4756,.1543,0;2.0953,.1539,0;-.7407,-6.0659,0;-2.1406,-5.046,0;1.2655,3.772,0;2.5757,3.2257,0;.134,2.9153,0;2.8639,2.4462,0;.3136,1.5022,0;-2.5074,-3.768,0;-2.4015,-2.7736,0;-2.9516,-3.2178,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.9502,1.188,0;3.1902,.5381,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-.4241,4.6693,0;2.502,5.1388,0;-1.489,1.8996,0;4.7117,.1945,0;
Duplicates	ChEBI3451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3451.sdf