CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109087_p0_t0 (9741)

Formula C₂₁H₂₆N₂O₇

MW 418.45

InChIKey RIOXXGSSBDSGMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.1077

PSA 114.73

MR 111.749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.25954

PM7_Total_Energy_ev -5367.12977

PM7_Electronic_Energy_ev -48149.05823

PM7_Dipole_Debye 7.47846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 401.97

PM7_COSMO_Volue_cubic_ang 494.4

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.116732460767506

OPENEYE_Name ~{O}8-ethyl ~{O}6-methyl (2~{S},7~{R},8~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydrooxazolo[3,2-a]pyridine-6,8-dicarboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])C2C(=C(N3CC(OC3(C2C(=O)OCC)C)C)C)C(=O)OC

Canonical_SMILES CCOC(=O)[C@H]1[C@H](c2cccc(c2)[N](=O)O)C(=C(N2[C@@]1(C)O[C@H](C2)C)C)C(=O)OC

InChI 1/C21H26N2O7/c1-6-29-20(25)18-17(14-8-7-9-15(10-14)23(26)27)16(19(24)28-5)13(3)22-11-12(2)30-21(18,22)4/h7-10,12,17-18H,6,11H2,1-5H3

InChI_3D 1S/C21H27N2O7/c1-6-29-20(25)18-17(14-8-7-9-15(10-14)23(26)27)16(19(24)28-5)13(3)22-11-12(2)30-21(18,22)4/h7-10,12,17-18H,6,11H2,1-5H3,(H,26,27)/t12-,17+,18+,21-/m0/s1

AuxInfo 1/0/N:19,17,16,18,20,21,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,22,23,25,26,24,27,29,30,28/E:(26,27)/CRV:23.5/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s19;s8s11s15;s6;s23;d9;d10;d23;s14s15;s9s20;s10s21;s1;s2;s3;s4;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-3.0481,-.4213,0;-2.0644,-.2414,0;-3.6968,.3466,0;-2.3716,1.4663,0;-1.7228,.6985,0;-3.3619,1.2943,0;;.868,-.4978,0;-.8653,-.5013,0;-.2595,2.8522,0;2.6938,-.3125,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;.8675,-1.4978,0;4.5862,1.6734,0;1.9242,2.7457,0;-1.2079,5.3221,0;-1.7292,-2.0025,0;-.5636,4.5573,0;1.736,-.0012,0;-4.0073,2.0581,0;-4.9915,1.8811,0;-1.732,-.0025,0;-1.244,2.6766,0;-3.6685,2.9989,0;2.6938,1.3169,0;-.8639,-1.5013,0;.0807,3.7925,0;-3.2168,-.8919,0;-1.7417,-.6233,0;-4.1887,.2566,0;-2.2008,1.9363,0;3.1268,-.5625,0;2.4904,-.7693,0;-.1729,1.475,0;1.1901,1.8962,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-.8255,5.6442,0;-1.5903,4.9999,0;-1.5301,5.7045,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;-.946,4.2352,0;-.1813,4.8794,0;

Duplicates CHEMBL109087_p0_t0;CHEMBL324199_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.sdf

Formula	C₂₁H₂₆N₂O₇
MW	418.45
InChIKey	RIOXXGSSBDSGMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.1077
PSA	114.73
MR	111.749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.25954
PM7_Total_Energy_ev	-5367.12977
PM7_Electronic_Energy_ev	-48149.05823
PM7_Dipole_Debye	7.47846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	401.97
PM7_COSMO_Volue_cubic_ang	494.4
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.116732460767506
OPENEYE_Name	~{O}8-ethyl ~{O}6-methyl (2~{S},7~{R},8~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-7-(3-nitrophenyl)-2,3,7,8-tetrahydrooxazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2C(=C(N3CC(OC3(C2C(=O)OCC)C)C)C)C(=O)OC
Canonical_SMILES	CCOC(=O)[C@H]1[C@H](c2cccc(c2)[N](=O)O)C(=C(N2[C@@]1(C)O[C@H](C2)C)C)C(=O)OC
InChI	1/C21H26N2O7/c1-6-29-20(25)18-17(14-8-7-9-15(10-14)23(26)27)16(19(24)28-5)13(3)22-11-12(2)30-21(18,22)4/h7-10,12,17-18H,6,11H2,1-5H3
InChI_3D	1S/C21H27N2O7/c1-6-29-20(25)18-17(14-8-7-9-15(10-14)23(26)27)16(19(24)28-5)13(3)22-11-12(2)30-21(18,22)4/h7-10,12,17-18H,6,11H2,1-5H3,(H,26,27)/t12-,17+,18+,21-/m0/s1
AuxInfo	1/0/N:19,17,16,18,20,21,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,22,23,25,26,24,27,29,30,28/E:(26,27)/CRV:23.5/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s19;s8s11s15;s6;s23;d9;d10;d23;s14s15;s9s20;s10s21;s1;s2;s3;s4;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-3.0481,-.4213,0;-2.0644,-.2414,0;-3.6968,.3466,0;-2.3716,1.4663,0;-1.7228,.6985,0;-3.3619,1.2943,0;;.868,-.4978,0;-.8653,-.5013,0;-.2595,2.8522,0;2.6938,-.3125,0;0,1.0058,0;.868,1.5138,0;3.2858,.5023,0;1.736,1.0058,0;.8675,-1.4978,0;4.5862,1.6734,0;1.9242,2.7457,0;-1.2079,5.3221,0;-1.7292,-2.0025,0;-.5636,4.5573,0;1.736,-.0012,0;-4.0073,2.0581,0;-4.9915,1.8811,0;-1.732,-.0025,0;-1.244,2.6766,0;-3.6685,2.9989,0;2.6938,1.3169,0;-.8639,-1.5013,0;.0807,3.7925,0;-3.2168,-.8919,0;-1.7417,-.6233,0;-4.1887,.2566,0;-2.2008,1.9363,0;3.1268,-.5625,0;2.4904,-.7693,0;-.1729,1.475,0;1.1901,1.8962,0;3.6574,.1677,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;-.8255,5.6442,0;-1.5903,4.9999,0;-1.5301,5.7045,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;-.946,4.2352,0;-.1813,4.8794,0;
Duplicates	CHEMBL109087_p0_t0;CHEMBL324199_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t0.sdf