CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102332_s0_p0_t1 (2490)

Formula C₂₈H₂₈F₆N₃O₅

MW 600.55

InChIKey BIEGVTQMNNLUOU-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 5.718

PSA 100.77

MR 146.236

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.12109

PM7_Total_Energy_ev -8639.42241

PM7_Electronic_Energy_ev -77534.4227

PM7_Dipole_Debye 14.18671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.608

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 530.56

PM7_COSMO_Volue_cubic_ang 646.17

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 10.608

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -7.0845

PM7_Electronigativity_ev 7.0845

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 7.122199553001277

OPENEYE_Name [2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-dihydroxy-spiro[6~{H}-pyrrolo[3,4-c]pyrrole-4,4'-piperidin-1-ium]-5-yl]-(3,4-dimethoxyphenyl)methanone

SMILES c1cc(c(cc1C(=O)N2Cc3c(c(n(c3O)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)O)C25CC[NH2+]CC5)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)N1Cc2c(C31CC[NH2+]CC3)c(n(c2O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O

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/h3-4,9-12,35,39-40H,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/h3-4,9-12,35,39-40H,5-8,13-14H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,1,2,19,20,21,22,4,5,3,6,26,18,10,7,11,12,8,13,14,9,17,15,16,23,27,28,37,38,39,40,41,42,31,29,30,32,33,34,35,36/E:(5,6)(7,8)(9,10)(17,18)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;;s8;d4s5;s4d6;d5s6;s2;s3d13;d8;d9;s7;s8;;;s19;s20;s9s19s20;;;s10;s11;s12;s15s16s26;s17s18s23;s21s22;d17;s15;s16;s13s24;s14s25;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s31;s31;s33;s34;/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;4.334,2.0699,0;4.8328,1.2032,0;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;5.8112,1.4097,0;1.7328,-.0038,0;3.3556,1.8634,0;3.4185,-.2071,0;5.1132,.1506,0;3.6249,-1.1855,0;5.3197,-.8279,0;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;5.9172,2.404,0;3.2496,.869,0;4.5756,-1.4959,0;1.7313,-1.0038,0;4.7977,3.7905,0;6.5534,.7394,0;-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;2.8556,1.8641,0;3.304,2.3608,0;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;-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;4.3224,3.9457,0;7.0291,.8933,0;

Duplicates CHEMBL102332_s0_p0_t1;CHEMBL102332_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.sdf

Formula	C₂₈H₂₈F₆N₃O₅
MW	600.55
InChIKey	BIEGVTQMNNLUOU-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	5.718
PSA	100.77
MR	146.236
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.12109
PM7_Total_Energy_ev	-8639.42241
PM7_Electronic_Energy_ev	-77534.4227
PM7_Dipole_Debye	14.18671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.608
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	530.56
PM7_COSMO_Volue_cubic_ang	646.17
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	10.608
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-7.0845
PM7_Electronigativity_ev	7.0845
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	7.122199553001277
OPENEYE_Name	[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-dihydroxy-spiro[6~{H}-pyrrolo[3,4-c]pyrrole-4,4'-piperidin-1-ium]-5-yl]-(3,4-dimethoxyphenyl)methanone
SMILES	c1cc(c(cc1C(=O)N2Cc3c(c(n(c3O)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)O)C25CC[NH2+]CC5)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)N1Cc2c(C31CC[NH2+]CC3)c(n(c2O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
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/h3-4,9-12,35,39-40H,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/h3-4,9-12,35,39-40H,5-8,13-14H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,1,2,19,20,21,22,4,5,3,6,26,18,10,7,11,12,8,13,14,9,17,15,16,23,27,28,37,38,39,40,41,42,31,29,30,32,33,34,35,36/E:(5,6)(7,8)(9,10)(17,18)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;;s8;d4s5;s4d6;d5s6;s2;s3d13;d8;d9;s7;s8;;;s19;s20;s9s19s20;;;s10;s11;s12;s15s16s26;s17s18s23;s21s22;d17;s15;s16;s13s24;s14s25;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s31;s31;s33;s34;/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;4.334,2.0699,0;4.8328,1.2032,0;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;5.8112,1.4097,0;1.7328,-.0038,0;3.3556,1.8634,0;3.4185,-.2071,0;5.1132,.1506,0;3.6249,-1.1855,0;5.3197,-.8279,0;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;5.9172,2.404,0;3.2496,.869,0;4.5756,-1.4959,0;1.7313,-1.0038,0;4.7977,3.7905,0;6.5534,.7394,0;-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;2.8556,1.8641,0;3.304,2.3608,0;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;-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;4.3224,3.9457,0;7.0291,.8933,0;
Duplicates	CHEMBL102332_s0_p0_t1;CHEMBL102332_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102332_s0_p0_t1.sdf