CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106273_s0_p7_t0 (6595)

Formula C₂₈H₂₃ClF₆N₃O₃S

MW 631.02

InChIKey YOFWXHCWDOJSFS-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 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 6.3905

PSA 102.54

MR 154.988

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.69192

PM7_Total_Energy_ev -8426.89115

PM7_Electronic_Energy_ev -79785.57204

PM7_Dipole_Debye 20.64866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.85

PM7_LUMO_Energy_ev -3.534

PM7_COSMO_Area_square_ang 480.5

PM7_COSMO_Volue_cubic_ang 668.89

PM7_Electron_Affinity_ev 3.534

PM7_Ionization_Energy_ev 10.85

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 7.070101694915254

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

SMILES c1ccc2c(c1)c(c(s2)C(=O)N3CC4C(=O)N(C(=O)C4C35CC[NH2+]CC5)Cc6cc(cc(c6)C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES O=C1N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)[C@H]2[C@@H]1CN(C12CC[NH2+]CC1)C(=O)c1sc2c(c1Cl)cccc2

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/h1-4,9-11,18,20,36H,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/h1-4,9-11,18,20,36H,5-8,12-13H2/p+1/t18-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,18,19,20,21,5,6,7,26,22,9,10,11,8,23,12,24,13,14,15,16,17,25,27,28,42,35,36,37,38,39,40,29,30,31,32,33,34,41/E:(5,6)(7,8)(9,10)(15,16)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;s8;d13;;;s14;;;s18;s19;;s15s22;s16s23;s18s19s24;s9;s10;s11;s20s21;s15s16s26;s17s22s25;d15;d16;d17;s27;s27;s27;s28;s28;s28;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s29;s29;/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;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;5.8463,1.1715,0;7.1334,2.3305,0;6.5154,.4284,0;7.8025,1.5874,0;4.7539,2.9315,0;5.497,3.6006,0;6.3631,3.1007,0;6.1552,2.1225,0;7.1993,5.5494,0;10.2031,7.2781,0;7.1978,9.0262,0;7.4936,.6363,0;6.6994,4.6834,0;5.1607,2.018,0;5.0357,5.3219,0;8.0843,3.562,0;4.7858,-.3636,0;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;8.9487,5.9836,0;6.6979,7.286,0;8.9536,8.5841,0;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;4.3209,2.6814,0;4.46,3.336,0;5.064,3.8506,0;6.3108,3.598,0;7.6324,5.2995,0;6.7663,5.7994,0;7.9887,.5668,0;7.5111,.1366,0;

Duplicates CHEMBL106273_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.sdf

Formula	C₂₈H₂₃ClF₆N₃O₃S
MW	631.02
InChIKey	YOFWXHCWDOJSFS-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	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	6.3905
PSA	102.54
MR	154.988
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.69192
PM7_Total_Energy_ev	-8426.89115
PM7_Electronic_Energy_ev	-79785.57204
PM7_Dipole_Debye	20.64866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.85
PM7_LUMO_Energy_ev	-3.534
PM7_COSMO_Area_square_ang	480.5
PM7_COSMO_Volue_cubic_ang	668.89
PM7_Electron_Affinity_ev	3.534
PM7_Ionization_Energy_ev	10.85
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	7.070101694915254
OPENEYE_Name	(3~{a}~{S},6~{a}~{R})-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3-chlorobenzothiophene-2-carbonyl)spiro[3~{a},6~{a}-dihydro-1~{H}-pyrrolo[3,4-c]pyrrole-3,4'-piperidin-1-ium]-4,6-dione
SMILES	c1ccc2c(c1)c(c(s2)C(=O)N3CC4C(=O)N(C(=O)C4C35CC[NH2+]CC5)Cc6cc(cc(c6)C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	O=C1N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)[C@H]2[C@@H]1CN(C12CC[NH2+]CC1)C(=O)c1sc2c(c1Cl)cccc2
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/h1-4,9-11,18,20,36H,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/h1-4,9-11,18,20,36H,5-8,12-13H2/p+1/t18-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,18,19,20,21,5,6,7,26,22,9,10,11,8,23,12,24,13,14,15,16,17,25,27,28,42,35,36,37,38,39,40,29,30,31,32,33,34,41/E:(5,6)(7,8)(9,10)(15,16)(27,28)(30,31,32,33,34,35)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;s8;d13;;;s14;;;s18;s19;;s15s22;s16s23;s18s19s24;s9;s10;s11;s20s21;s15s16s26;s17s22s25;d15;d16;d17;s27;s27;s27;s28;s28;s28;s12s14;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s29;s29;/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;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;5.8463,1.1715,0;7.1334,2.3305,0;6.5154,.4284,0;7.8025,1.5874,0;4.7539,2.9315,0;5.497,3.6006,0;6.3631,3.1007,0;6.1552,2.1225,0;7.1993,5.5494,0;10.2031,7.2781,0;7.1978,9.0262,0;7.4936,.6363,0;6.6994,4.6834,0;5.1607,2.018,0;5.0357,5.3219,0;8.0843,3.562,0;4.7858,-.3636,0;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;8.9487,5.9836,0;6.6979,7.286,0;8.9536,8.5841,0;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;4.3209,2.6814,0;4.46,3.336,0;5.064,3.8506,0;6.3108,3.598,0;7.6324,5.2995,0;6.7663,5.7994,0;7.9887,.5668,0;7.5111,.1366,0;
Duplicates	CHEMBL106273_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106273_s0_p7_t0.sdf