CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106273_s0_p0_t1 (6594)

Formula C₂₈H₂₃ClF₆N₃O₃S

MW 631.02

InChIKey IVUHYNLFXPKGMW-NSSNNJKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 7.5689

PSA 110.55

MR 153.645

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.24237

PM7_Total_Energy_ev -8425.63707

PM7_Electronic_Energy_ev -75127.2996

PM7_Dipole_Debye 11.52205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 524.19

PM7_COSMO_Volue_cubic_ang 656.31

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -7.132

PM7_Electronigativity_ev 7.132

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 7.100142936906756

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-chlorobenzothiophen-2-yl)methanone

SMILES c1ccc2c(c1)c(c(s2)C(=O)N3Cc4c(c(n(c4O)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)O)C36CC[NH2+]CC6)Cl

Canonical_SMILES Clc1c2ccccc2sc1C(=O)N1Cc2c(C31CC[NH2+]CC3)c(n(c2O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O

InChI 1/C28H22ClF6N3O3S/c29-21-17-3-1-2-4-19(17)42-22(21)25(41)38-13-18-20(26(38)5-7-36-8-6-26)24(40)37(23(18)39)12-14-9-15(27(30,31)32)11-16(10-14)28(33,34)35/h1-4,9-11,36,39-40H,5-8,12-13H2/p+1/fC28H23ClF6N3O3S/h36H/q+1

InChI_3D 1S/C28H22ClF6N3O3S/c29-21-17-3-1-2-4-19(17)42-22(21)25(41)38-13-18-20(26(38)5-7-36-8-6-26)24(40)37(23(18)39)12-14-9-15(27(30,31)32)11-16(10-14)28(33,34)35/h1-4,9-11,36,39-40H,5-8,12-13H2/p+1

AuxInfo 1/1/N:1,2,3,4,21,22,23,24,5,6,7,26,20,11,12,13,8,9,14,10,15,16,17,18,19,25,27,28,42,35,36,37,38,39,40,31,29,30,33,34,32,41/E:(5,6)(7,8)(9,10)(15,16)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;s9;d5s6;s5d7;d6s7;d4s8;s8;d15;d9;d10;s16;s9;;;s21;s22;s10s21s22;s11;s12;s13;s17s18s26;s19s20s25;s23s24;d19;s17;s18;s27;s27;s27;s28;s28;s28;s14s16;s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s31;s31;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.6993,6.417,0;7.1979,7.2867,0;8.7017,8.1521,0;1.736,-.0012,0;5.497,3.6006,0;6.3631,3.1007,0;7.6993,6.4155,0;9.2031,7.2809,0;7.6966,8.1595,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.7049,4.5788,0;7.1062,3.7699,0;4.2858,.5024,0;4.7539,2.9315,0;5.8463,1.1715,0;7.1334,2.3305,0;6.5154,.4284,0;7.8025,1.5874,0;6.1552,2.1225,0;7.1993,5.5494,0;10.2031,7.2781,0;7.1978,9.0262,0;6.6994,4.6834,0;5.1607,2.018,0;7.4936,.6363,0;4.7858,-.3636,0;5.0357,5.3219,0;8.0843,3.562,0;10.2059,8.2781,0;10.2002,6.2781,0;11.2031,7.2752,0;6.331,8.5274,0;8.0645,9.525,0;6.699,9.8929,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.9487,5.9837,0;6.6979,7.286,0;8.9536,8.5841,0;4.3209,2.6814,0;4.46,3.336,0;5.5385,.7774,0;5.4048,1.4062,0;6.946,2.7941,0;7.5574,2.5955,0;6.7028,-.0352,0;6.0914,.1634,0;8.1103,1.9814,0;8.244,1.3527,0;7.6324,5.2995,0;6.7663,5.7994,0;7.9887,.5668,0;7.5111,.1366,0;4.5466,5.2179,0;8.4189,3.9336,0;

Duplicates CHEMBL106273_s0_p0_t1;CHEMBL106273_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.sdf

Formula	C₂₈H₂₃ClF₆N₃O₃S
MW	631.02
InChIKey	IVUHYNLFXPKGMW-NSSNNJKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	7.5689
PSA	110.55
MR	153.645
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.24237
PM7_Total_Energy_ev	-8425.63707
PM7_Electronic_Energy_ev	-75127.2996
PM7_Dipole_Debye	11.52205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	524.19
PM7_COSMO_Volue_cubic_ang	656.31
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-7.132
PM7_Electronigativity_ev	7.132
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	7.100142936906756
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-chlorobenzothiophen-2-yl)methanone
SMILES	c1ccc2c(c1)c(c(s2)C(=O)N3Cc4c(c(n(c4O)Cc5cc(cc(c5)C(F)(F)F)C(F)(F)F)O)C36CC[NH2+]CC6)Cl
Canonical_SMILES	Clc1c2ccccc2sc1C(=O)N1Cc2c(C31CC[NH2+]CC3)c(n(c2O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O
InChI	1/C28H22ClF6N3O3S/c29-21-17-3-1-2-4-19(17)42-22(21)25(41)38-13-18-20(26(38)5-7-36-8-6-26)24(40)37(23(18)39)12-14-9-15(27(30,31)32)11-16(10-14)28(33,34)35/h1-4,9-11,36,39-40H,5-8,12-13H2/p+1/fC28H23ClF6N3O3S/h36H/q+1
InChI_3D	1S/C28H22ClF6N3O3S/c29-21-17-3-1-2-4-19(17)42-22(21)25(41)38-13-18-20(26(38)5-7-36-8-6-26)24(40)37(23(18)39)12-14-9-15(27(30,31)32)11-16(10-14)28(33,34)35/h1-4,9-11,36,39-40H,5-8,12-13H2/p+1
AuxInfo	1/1/N:1,2,3,4,21,22,23,24,5,6,7,26,20,11,12,13,8,9,14,10,15,16,17,18,19,25,27,28,42,35,36,37,38,39,40,31,29,30,33,34,32,41/E:(5,6)(7,8)(9,10)(15,16)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;;s9;d5s6;s5d7;d6s7;d4s8;s8;d15;d9;d10;s16;s9;;;s21;s22;s10s21s22;s11;s12;s13;s17s18s26;s19s20s25;s23s24;d19;s17;s18;s27;s27;s27;s28;s28;s28;s14s16;s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s31;s31;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.6993,6.417,0;7.1979,7.2867,0;8.7017,8.1521,0;1.736,-.0012,0;5.497,3.6006,0;6.3631,3.1007,0;7.6993,6.4155,0;9.2031,7.2809,0;7.6966,8.1595,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;5.7049,4.5788,0;7.1062,3.7699,0;4.2858,.5024,0;4.7539,2.9315,0;5.8463,1.1715,0;7.1334,2.3305,0;6.5154,.4284,0;7.8025,1.5874,0;6.1552,2.1225,0;7.1993,5.5494,0;10.2031,7.2781,0;7.1978,9.0262,0;6.6994,4.6834,0;5.1607,2.018,0;7.4936,.6363,0;4.7858,-.3636,0;5.0357,5.3219,0;8.0843,3.562,0;10.2059,8.2781,0;10.2002,6.2781,0;11.2031,7.2752,0;6.331,8.5274,0;8.0645,9.525,0;6.699,9.8929,0;2.6938,1.3169,0;3.0028,-1.2636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.9487,5.9837,0;6.6979,7.286,0;8.9536,8.5841,0;4.3209,2.6814,0;4.46,3.336,0;5.5385,.7774,0;5.4048,1.4062,0;6.946,2.7941,0;7.5574,2.5955,0;6.7028,-.0352,0;6.0914,.1634,0;8.1103,1.9814,0;8.244,1.3527,0;7.6324,5.2995,0;6.7663,5.7994,0;7.9887,.5668,0;7.5111,.1366,0;4.5466,5.2179,0;8.4189,3.9336,0;
Duplicates	CHEMBL106273_s0_p0_t1;CHEMBL106273_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p0_t1.sdf