CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102332_s0_p7_t0 (2491)

Formula C₂₈H₂₈F₆N₃O₅

MW 600.55

InChIKey JMTNSBHIHIHOHW-XAAQLGARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 4.5396

PSA 92.76

MR 147.579

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.07999

PM7_Total_Energy_ev -8640.70531

PM7_Electronic_Energy_ev -82041.87866

PM7_Dipole_Debye 23.49628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 478.98

PM7_COSMO_Volue_cubic_ang 660.56

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 7.074568730908081

OPENEYE_Name (3~{a}~{S},6~{a}~{R})-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dimethoxybenzoyl)spiro[3~{a},6~{a}-dihydro-1~{H}-pyrrolo[3,4-c]pyrrole-3,4'-piperidin-1-ium]-4,6-dione

SMILES c1cc(c(cc1C(=O)N2CC3C(=O)N(C(=O)C3C24CC[NH2+]CC4)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)N1C[C@H]2[C@@H](C31CC[NH2+]CC3)C(=O)N(C2=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C28H27F6N3O5/c1-41-20-4-3-16(11-21(20)42-2)23(38)37-14-19-22(26(37)5-7-35-8-6-26)25(40)36(24(19)39)13-15-9-17(27(29,30)31)12-18(10-15)28(32,33)34/h3-4,9-12,19,22,35H,5-8,13-14H2,1-2H3/p+1/fC28H28F6N3O5/h35H/q+1

InChI_3D 1S/C28H27F6N3O5/c1-41-20-4-3-16(11-21(20)42-2)23(38)37-14-19-22(26(37)5-7-35-8-6-26)25(40)36(24(19)39)13-15-9-17(27(29,30)31)12-18(10-15)28(32,33)34/h3-4,9-12,19,22,35H,5-8,13-14H2,1-2H3/p+1/t19-,22+/m0/s1

AuxInfo 1/1/N:24,25,1,2,16,17,18,19,4,5,3,6,26,20,8,7,9,10,21,11,12,22,15,13,14,23,27,28,37,38,39,40,41,42,29,30,31,34,32,33,35,36/E:(5,6)(7,8)(9,10)(17,18)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s4d6;d5s6;s2;s3d11;;;s7;;;s16;s17;;s13s20;s14s21;s16s17s22;;;s8;s9;s10;s18s19;s13s14s26;s15s20s23;d13;d14;d15;s11s24;s12s25;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s29;s29;/rC:;-.8675,.4975,0;.8675,1.5027,0;8.5167,2.9015,0;7.6536,4.4067,0;9.3886,4.4017,0;.8675,.4975,0;7.6507,3.4015,0;9.3857,3.3965,0;8.5226,4.9119,0;-.8675,1.5027,0;0,2.0104,0;5.0042,2.8121,0;5.8112,1.4096,0;1.7328,-.0038,0;3.4185,-.2071,0;5.1132,.1506,0;3.6249,-1.1855,0;5.3197,-.8279,0;3.3556,1.8634,0;4.334,2.0699,0;4.8328,1.2032,0;4.1626,.461,0;-2.3886,3.3732,0;.866,3.5104,0;6.7839,2.9028,0;10.2495,2.8927,0;8.5255,5.9119,0;4.5756,-1.4959,0;5.9172,2.404,0;3.2496,.869,0;4.7977,3.7905,0;6.5534,.7394,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;10.7533,3.7565,0;9.7458,2.0289,0;11.1134,2.3889,0;7.5255,5.9148,0;9.5255,5.909,0;8.5284,6.9119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.5153,2.4015,0;7.2206,4.6567,0;9.8231,4.6491,0;2.9546,-.3937,0;3.1541,.2173,0;5.1835,.6456,0;5.6129,.1673,0;3.5546,-1.6805,0;3.1252,-1.2022,0;5.7835,-.6412,0;5.584,-1.2523,0;2.8556,1.8641,0;3.304,2.3608,0;4.0847,2.5033,0;5.0368,1.6596,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.0333,2.4694,0;6.5346,3.3361,0;4.9691,-1.8043,0;4.3402,-1.937,0;

Duplicates CHEMBL102332_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.sdf

Formula	C₂₈H₂₈F₆N₃O₅
MW	600.55
InChIKey	JMTNSBHIHIHOHW-XAAQLGARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	4.5396
PSA	92.76
MR	147.579
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.07999
PM7_Total_Energy_ev	-8640.70531
PM7_Electronic_Energy_ev	-82041.87866
PM7_Dipole_Debye	23.49628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	478.98
PM7_COSMO_Volue_cubic_ang	660.56
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	7.074568730908081
OPENEYE_Name	(3~{a}~{S},6~{a}~{R})-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dimethoxybenzoyl)spiro[3~{a},6~{a}-dihydro-1~{H}-pyrrolo[3,4-c]pyrrole-3,4'-piperidin-1-ium]-4,6-dione
SMILES	c1cc(c(cc1C(=O)N2CC3C(=O)N(C(=O)C3C24CC[NH2+]CC4)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)N1C[C@H]2[C@@H](C31CC[NH2+]CC3)C(=O)N(C2=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C28H27F6N3O5/c1-41-20-4-3-16(11-21(20)42-2)23(38)37-14-19-22(26(37)5-7-35-8-6-26)25(40)36(24(19)39)13-15-9-17(27(29,30)31)12-18(10-15)28(32,33)34/h3-4,9-12,19,22,35H,5-8,13-14H2,1-2H3/p+1/fC28H28F6N3O5/h35H/q+1
InChI_3D	1S/C28H27F6N3O5/c1-41-20-4-3-16(11-21(20)42-2)23(38)37-14-19-22(26(37)5-7-35-8-6-26)25(40)36(24(19)39)13-15-9-17(27(29,30)31)12-18(10-15)28(32,33)34/h3-4,9-12,19,22,35H,5-8,13-14H2,1-2H3/p+1/t19-,22+/m0/s1
AuxInfo	1/1/N:24,25,1,2,16,17,18,19,4,5,3,6,26,20,8,7,9,10,21,11,12,22,15,13,14,23,27,28,37,38,39,40,41,42,29,30,31,34,32,33,35,36/E:(5,6)(7,8)(9,10)(17,18)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s4d6;d5s6;s2;s3d11;;;s7;;;s16;s17;;s13s20;s14s21;s16s17s22;;;s8;s9;s10;s18s19;s13s14s26;s15s20s23;d13;d14;d15;s11s24;s12s25;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s29;s29;/rC:;-.8675,.4975,0;.8675,1.5027,0;8.5167,2.9015,0;7.6536,4.4067,0;9.3886,4.4017,0;.8675,.4975,0;7.6507,3.4015,0;9.3857,3.3965,0;8.5226,4.9119,0;-.8675,1.5027,0;0,2.0104,0;5.0042,2.8121,0;5.8112,1.4096,0;1.7328,-.0038,0;3.4185,-.2071,0;5.1132,.1506,0;3.6249,-1.1855,0;5.3197,-.8279,0;3.3556,1.8634,0;4.334,2.0699,0;4.8328,1.2032,0;4.1626,.461,0;-2.3886,3.3732,0;.866,3.5104,0;6.7839,2.9028,0;10.2495,2.8927,0;8.5255,5.9119,0;4.5756,-1.4959,0;5.9172,2.404,0;3.2496,.869,0;4.7977,3.7905,0;6.5534,.7394,0;1.7313,-1.0038,0;-2.3856,2.3732,0;0,3.0104,0;10.7533,3.7565,0;9.7458,2.0289,0;11.1134,2.3889,0;7.5255,5.9148,0;9.5255,5.909,0;8.5284,6.9119,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.5153,2.4015,0;7.2206,4.6567,0;9.8231,4.6491,0;2.9546,-.3937,0;3.1541,.2173,0;5.1835,.6456,0;5.6129,.1673,0;3.5546,-1.6805,0;3.1252,-1.2022,0;5.7835,-.6412,0;5.584,-1.2523,0;2.8556,1.8641,0;3.304,2.3608,0;4.0847,2.5033,0;5.0368,1.6596,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.0333,2.4694,0;6.5346,3.3361,0;4.9691,-1.8043,0;4.3402,-1.937,0;
Duplicates	CHEMBL102332_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p7_t0.sdf