CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109087_p0_t1 (9742)

Formula C₂₁H₂₇N₂O₇

MW 419.45

InChIKey RIOXXGSSBDSGMG-UAUSQMOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.4305

PSA 112.09

MR 114.293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.57602

PM7_Total_Energy_ev -5373.63639

PM7_Electronic_Energy_ev -49006.32719

PM7_Dipole_Debye 14.01143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.987

PM7_LUMO_Energy_ev -4.442

PM7_COSMO_Area_square_ang 398.08

PM7_COSMO_Volue_cubic_ang 498.07

PM7_Electron_Affinity_ev 4.442

PM7_Ionization_Energy_ev 12.987

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -8.7145

PM7_Electronigativity_ev 8.7145

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 8.887362229373903

OPENEYE_Name ~{O}8-ethyl ~{O}6-methyl (2~{S},4~{R},7~{R},8~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-7-(3-nitrophenyl)-3,4,7,8-tetrahydro-2~{H}-oxazolo[3,2-a]pyridin-4-ium-6,8-dicarboxylate

SMILES c1cc(cc(c1)N(=O)=O)C2C(=C([NH+]3CC(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([NH+]2[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/p+1/fC21H27N2O7/h22H/q+1

InChI_3D 1S/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/p+1/t12-,17+,18+,21-/m0/s1

AuxInfo 1/1/N:19,17,16,18,20,21,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,23,22,24,25,26,27,29,30,28/E:(26,27)/F:m/E:m/CRV:23.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s19;s6;s8s11s15;d9;d10;d22;d22;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;s23;/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;-4.0073,2.0581,0;1.736,-.0012,0;-1.732,-.0025,0;-1.244,2.6766,0;-4.9915,1.8811,0;-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;1.3035,.2497,0;

Duplicates CHEMBL109087_p0_t1;CHEMBL109087_p7_t0;CHEMBL109087_p7_t1;CHEMBL324199_p0_t1;CHEMBL324199_p7_t0;CHEMBL324199_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.sdf

Formula	C₂₁H₂₇N₂O₇
MW	419.45
InChIKey	RIOXXGSSBDSGMG-UAUSQMOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.4305
PSA	112.09
MR	114.293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.57602
PM7_Total_Energy_ev	-5373.63639
PM7_Electronic_Energy_ev	-49006.32719
PM7_Dipole_Debye	14.01143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.987
PM7_LUMO_Energy_ev	-4.442
PM7_COSMO_Area_square_ang	398.08
PM7_COSMO_Volue_cubic_ang	498.07
PM7_Electron_Affinity_ev	4.442
PM7_Ionization_Energy_ev	12.987
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-8.7145
PM7_Electronigativity_ev	8.7145
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	8.887362229373903
OPENEYE_Name	~{O}8-ethyl ~{O}6-methyl (2~{S},4~{R},7~{R},8~{S},8~{a}~{S})-2,5,8~{a}-trimethyl-7-(3-nitrophenyl)-3,4,7,8-tetrahydro-2~{H}-oxazolo[3,2-a]pyridin-4-ium-6,8-dicarboxylate
SMILES	c1cc(cc(c1)N(=O)=O)C2C(=C([NH+]3CC(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([NH+]2[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/p+1/fC21H27N2O7/h22H/q+1
InChI_3D	1S/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/p+1/t12-,17+,18+,21-/m0/s1
AuxInfo	1/1/N:19,17,16,18,20,21,1,2,3,4,11,14,8,5,6,7,12,13,9,10,15,23,22,24,25,26,27,29,30,28/E:(26,27)/F:m/E:m/CRV:23.5/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;s5s7;s10s12;s11;s13;s8;s14;s15;;;s19;s6;s8s11s15;d9;d10;d22;d22;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;s23;/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;-4.0073,2.0581,0;1.736,-.0012,0;-1.732,-.0025,0;-1.244,2.6766,0;-4.9915,1.8811,0;-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;1.3035,.2497,0;
Duplicates	CHEMBL109087_p0_t1;CHEMBL109087_p7_t0;CHEMBL109087_p7_t1;CHEMBL324199_p0_t1;CHEMBL324199_p7_t0;CHEMBL324199_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109087_p0_t1.sdf