CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188854 (103136)

Formula C₂₅H₂₅N₃O₆

MW 463.49

InChIKey PJVVMJIQCNHSKW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.4523

PSA 127.69

MR 126.339

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.97071

PM7_Total_Energy_ev -5735.58811

PM7_Electronic_Energy_ev -50626.80816

PM7_Dipole_Debye 3.998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 463.94

PM7_COSMO_Volue_cubic_ang 563.67

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.991947780343854

OPENEYE_Name 2-[2-[2-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]-5-methyl-oxazol-4-yl]-2-oxo-ethyl]-5-methyl-~{N}-[(2~{E})-penta-2,4-dienyl]oxazole-4-carboxamide

SMILES c1cc(c(cc1C=Cc2nc(c(o2)C)C(=O)Cc3nc(c(o3)C)C(=O)NCC=CC=C)O)OC

Canonical_SMILES C=C/C=C/CNC(=O)c1nc(oc1C)CC(=O)c1nc(oc1C)/C=C/c1ccc(c(c1)O)OC

InChI 1/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/f/h26H

InChI_3D 1S/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/b7-6+,11-9+

AuxInfo 1/1/N:13,21,22,23,16,17,18,1,14,2,15,25,3,24,9,10,4,6,19,5,11,12,7,8,20,28,26,27,33,29,30,34,31,32/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;;;;s4;s11w14;d13;s16;w17;s7;s8;s9;s10;;s12s19;s18;s7d11;s8d12;s20s25;d19;d20;s9s11;s10s12;s6;s5s23;s1;s2;s3;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s33;/rC:3.6359,3.5229,0;4.586,3.8348,0;4.1723,1.8728,0;3.4252,2.5453,0;5.3331,3.1623,0;5.1301,2.1778,0;;-4.1644,-.9321,0;-.3065,.9519,0;-4.0572,.0622,0;1.3131,.9519,0;-2.5776,-.5965,0;-9.3632,-2.9252,0;2.4738,2.2375,0;2.2646,1.2597,0;-8.4978,-3.4263,0;-7.6311,-2.9275,0;-6.7658,-3.4286,0;-.5889,-.8082,0;-5.0311,-1.4309,0;-1.2577,1.2606,0;-4.8006,.7311,0;6.4881,4.453,0;-1.5832,-.7024,0;-5.8991,-2.9298,0;1.0014,0,0;-3.2495,-1.3394,0;-5.0324,-2.4309,0;-.1833,-1.7223,0;-5.8964,-.9298,0;.5007,1.5426,0;-3.0795,.2735,0;5.8733,1.5088,0;6.2832,3.4742,0;3.2643,3.8574,0;4.6892,4.324,0;4.067,1.384,0;-9.7965,-3.1746,0;-9.3625,-2.4252,0;2.1026,2.5726,0;2.6357,.9246,0;-8.4985,-3.9263,0;-7.6305,-2.4275,0;-6.7664,-3.9286,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.135,.3594,0;-4.4662,1.1028,0;-5.1723,1.0655,0;5.9987,4.5554,0;6.9775,4.3505,0;6.5906,4.9424,0;-1.6362,-1.1996,0;-1.5303,-.2052,0;-6.1485,-2.4964,0;-5.6496,-3.3631,0;-4.5997,-2.6815,0;6.3488,1.6634,0;

Duplicates ChEBI188854

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.sdf

Formula	C₂₅H₂₅N₃O₆
MW	463.49
InChIKey	PJVVMJIQCNHSKW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.4523
PSA	127.69
MR	126.339
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.97071
PM7_Total_Energy_ev	-5735.58811
PM7_Electronic_Energy_ev	-50626.80816
PM7_Dipole_Debye	3.998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	463.94
PM7_COSMO_Volue_cubic_ang	563.67
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.991947780343854
OPENEYE_Name	2-[2-[2-[(~{E})-2-(3-hydroxy-4-methoxy-phenyl)vinyl]-5-methyl-oxazol-4-yl]-2-oxo-ethyl]-5-methyl-~{N}-[(2~{E})-penta-2,4-dienyl]oxazole-4-carboxamide
SMILES	c1cc(c(cc1C=Cc2nc(c(o2)C)C(=O)Cc3nc(c(o3)C)C(=O)NCC=CC=C)O)OC
Canonical_SMILES	C=C/C=C/CNC(=O)c1nc(oc1C)CC(=O)c1nc(oc1C)/C=C/c1ccc(c(c1)O)OC
InChI	1/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/f/h26H
InChI_3D	1S/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/b7-6+,11-9+
AuxInfo	1/1/N:13,21,22,23,16,17,18,1,14,2,15,25,3,24,9,10,4,6,19,5,11,12,7,8,20,28,26,27,33,29,30,34,31,32/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;;;;s4;s11w14;d13;s16;w17;s7;s8;s9;s10;;s12s19;s18;s7d11;s8d12;s20s25;d19;d20;s9s11;s10s12;s6;s5s23;s1;s2;s3;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s33;/rC:3.6359,3.5229,0;4.586,3.8348,0;4.1723,1.8728,0;3.4252,2.5453,0;5.3331,3.1623,0;5.1301,2.1778,0;;-4.1644,-.9321,0;-.3065,.9519,0;-4.0572,.0622,0;1.3131,.9519,0;-2.5776,-.5965,0;-9.3632,-2.9252,0;2.4738,2.2375,0;2.2646,1.2597,0;-8.4978,-3.4263,0;-7.6311,-2.9275,0;-6.7658,-3.4286,0;-.5889,-.8082,0;-5.0311,-1.4309,0;-1.2577,1.2606,0;-4.8006,.7311,0;6.4881,4.453,0;-1.5832,-.7024,0;-5.8991,-2.9298,0;1.0014,0,0;-3.2495,-1.3394,0;-5.0324,-2.4309,0;-.1833,-1.7223,0;-5.8964,-.9298,0;.5007,1.5426,0;-3.0795,.2735,0;5.8733,1.5088,0;6.2832,3.4742,0;3.2643,3.8574,0;4.6892,4.324,0;4.067,1.384,0;-9.7965,-3.1746,0;-9.3625,-2.4252,0;2.1026,2.5726,0;2.6357,.9246,0;-8.4985,-3.9263,0;-7.6305,-2.4275,0;-6.7664,-3.9286,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-5.135,.3594,0;-4.4662,1.1028,0;-5.1723,1.0655,0;5.9987,4.5554,0;6.9775,4.3505,0;6.5906,4.9424,0;-1.6362,-1.1996,0;-1.5303,-.2052,0;-6.1485,-2.4964,0;-5.6496,-3.3631,0;-4.5997,-2.6815,0;6.3488,1.6634,0;
Duplicates	ChEBI188854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188854.sdf