CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106876_s0_p0_t1 (7298)

Formula C₂₇H₂₈N₃O₆

MW 490.53

InChIKey VSIGMWSIMODNPX-NWNZJKCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.8599

PSA 114.89

MR 138.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.27221

PM7_Total_Energy_ev -6013.53972

PM7_Electronic_Energy_ev -57820.7215

PM7_Dipole_Debye 24.20412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 458.43

PM7_COSMO_Volue_cubic_ang 561.56

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 7.536576639718347

OPENEYE_Name (~{E})-~{N}-[(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{R})-9-methoxy-3-methyl-7-oxo-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC23CCC(=O)C4C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)C)N(=O)=O

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(CCC1=O)NC(=O)/C=C/c1ccc(cc1)N(=O)=O)C

InChI 1/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/p+1/fC27H28N3O6/h28-29H/q+1

InChI_3D 1S/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/p+1/b10-5+/t21-,25+,26+,27+/m1/s1

AuxInfo 1/1/N:26,27,1,2,14,3,4,5,6,15,18,19,20,21,17,7,8,10,13,12,23,16,9,11,22,24,25,28,30,29,31,32,33,34,36,35/E:(3,4)(7,8)(33,34)/F:m/E:m/CRV:30.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;s13;s17;s9s20s22;s19s23s24;;;s16s25;s10;s21s23s26;d13;d16;d29;d29;s11s22;s12s27;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s30;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;-3.2585,-.0716,0;.834,-2.5336,0;-5.9053,-4.3459,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-6.7663,-3.8372,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.69,-3.542,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;1.2695,-2.2879,0;2.8865,-3.1757,0;

Duplicates CHEMBL106876_s0_p0_t1;CHEMBL106876_s0_p7_t0;CHEMBL106876_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.sdf

Formula	C₂₇H₂₈N₃O₆
MW	490.53
InChIKey	VSIGMWSIMODNPX-NWNZJKCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.8599
PSA	114.89
MR	138.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.27221
PM7_Total_Energy_ev	-6013.53972
PM7_Electronic_Energy_ev	-57820.7215
PM7_Dipole_Debye	24.20412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	458.43
PM7_COSMO_Volue_cubic_ang	561.56
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	7.536576639718347
OPENEYE_Name	(~{E})-~{N}-[(3~{S},4~{R},4~{a}~{R},7~{a}~{R},12~{b}~{R})-9-methoxy-3-methyl-7-oxo-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23CCC(=O)C4C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)C)N(=O)=O
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(CCC1=O)NC(=O)/C=C/c1ccc(cc1)N(=O)=O)C
InChI	1/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/p+1/fC27H28N3O6/h28-29H/q+1
InChI_3D	1S/C27H27N3O6/c1-29-14-13-26-23-17-6-9-20(35-2)24(23)36-25(26)19(31)11-12-27(26,21(29)15-17)28-22(32)10-5-16-3-7-18(8-4-16)30(33)34/h3-10,21,25H,11-15H2,1-2H3,(H,28,32)/p+1/b10-5+/t21-,25+,26+,27+/m1/s1
AuxInfo	1/1/N:26,27,1,2,14,3,4,5,6,15,18,19,20,21,17,7,8,10,13,12,23,16,9,11,22,24,25,28,30,29,31,32,33,34,36,35/E:(3,4)(7,8)(33,34)/F:m/E:m/CRV:30.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;s7;w14;s15;s8;s13;s18;;s20;s13;s17;s9s20s22;s19s23s24;;;s16s25;s10;s21s23s26;d13;d16;d29;d29;s11s22;s12s27;s1;s2;s3;s4;s5;s6;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s30;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;-3.2585,-.0716,0;.834,-2.5336,0;-5.9053,-4.3459,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-6.7663,-3.8372,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.69,-3.542,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;1.2695,-2.2879,0;2.8865,-3.1757,0;
Duplicates	CHEMBL106876_s0_p0_t1;CHEMBL106876_s0_p7_t0;CHEMBL106876_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106876_s0_p0_t1.sdf