CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196207 (2538961)

Formula C₃₃H₃₂F₂N₂O₇S

MW 638.68

InChIKey RPDZBOWRCGBFAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

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 2

XLogP3 0

XLogP 5.64

logP 7.8278

PSA 128.38

MR 169.317

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.31212

PM7_Total_Energy_ev -8031.41274

PM7_Electronic_Energy_ev -81863.68733

PM7_Dipole_Debye 4.92292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 566.83

PM7_COSMO_Volue_cubic_ang 734.97

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.945515414321246

OPENEYE_Name ~{N}-[4-(2,4-difluorophenoxy)-3-[2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxo-furo[3,2-c]pyridin-7-yl]phenyl]propane-2-sulfonamide

SMILES c1cc(c(cc1NS(=O)(=O)C(C)C)c2c3c(cc(o3)c4cc(c(c(c4)C)OCCO)C)c(=O)n(c2)C)Oc5ccc(cc5F)F

Canonical_SMILES OCCOc1c(C)cc(cc1C)c1oc2c(c1)c(=O)n(cc2c1cc(ccc1Oc1ccc(cc1F)F)NS(=O)(=O)C(C)C)C

InChI 1/C33H32F2N2O7S/c1-18(2)45(40,41)36-23-7-9-28(43-29-8-6-22(34)14-27(29)35)24(15-23)26-17-37(5)33(39)25-16-30(44-32(25)26)21-12-19(3)31(20(4)13-21)42-11-10-38/h6-9,12-18,36,38H,10-11H2,1-5H3

InChI_3D 1S/C33H32F2N2O7S/c1-18(2)45(40,41)36-23-7-9-28(43-29-8-6-22(34)14-27(29)35)24(15-23)26-17-37(5)33(39)25-16-30(44-32(25)26)21-12-19(3)31(20(4)13-21)42-11-10-38/h6-9,12-18,36,38H,10-11H2,1-5H3

AuxInfo 1/0/N:28,29,26,27,30,4,1,3,2,31,32,5,6,9,7,8,23,33,13,14,10,19,15,11,12,24,20,16,17,21,18,22,25,43,44,35,34,40,36,37,38,42,41,39,45/E:(1,2)(3,4)(12,13)(19,20)(40,41)/CRV:45.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s5;d6;s1d7;s2d11;s3;d13s14;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s13;s14;;;;;s31;s28s29;s23s25s30;s15;d25;;;s21s22;s31;s16s17;s18s32;s19;s20;s33s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s40;/rC:.8769,4.5189,0;.0049,4.0189,0;-2.3807,3.651,0;-3.2452,4.1536,0;4.7833,1.3699,0;4.7834,-.3651,0;1.74,3.0138,0;2.6938,-.3125,0;-4.1216,2.6561,0;4.2858,.5024,0;.868,2.5138,0;1.736,-.0012,0;5.7885,1.3699,0;5.7886,-.3651,0;1.7401,4.0139,0;-.004,3.0138,0;-2.3866,2.6458,0;6.2962,.5025,0;-4.1157,3.6613,0;-3.2571,2.1433,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.2858,2.2375,0;6.286,-1.2325,0;4.2641,6.8814,0;2.2641,6.8873,0;-.8653,-.5013,0;9.0461,2.2347,0;8.5462,1.3686,0;3.2641,6.8844,0;;3.2582,4.8844,0;.8675,-1.4978,0;4.2611,5.8814,0;2.2611,5.8873,0;2.6938,1.3169,0;9.5461,3.1007,0;-1.5221,2.1433,0;8.0462,.5026,0;-4.978,4.1676,0;-3.263,1.1433,0;3.2611,5.8844,0;.8791,5.0189,0;-.4266,4.2715,0;-1.9466,3.8991,0;-3.2423,4.6536,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1726,2.7632,0;2.8483,-.788,0;-4.5568,2.4099,0;-.4337,1.2545,0;5.8521,2.4862,0;6.7196,1.9888,0;6.5345,2.6712,0;6.7198,-.9838,0;5.8523,-1.4813,0;6.5348,-1.6663,0;4.2656,7.3814,0;4.2626,6.3814,0;4.7641,6.8799,0;2.2626,6.3873,0;2.2656,7.3873,0;1.7641,6.8888,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;3.2656,7.3844,0;3.6905,4.6331,0;9.296,3.5337,0;

Duplicates CHEMBL5196207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.sdf

Formula	C₃₃H₃₂F₂N₂O₇S
MW	638.68
InChIKey	RPDZBOWRCGBFAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
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	2
XLogP3	0
XLogP	5.64
logP	7.8278
PSA	128.38
MR	169.317
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.31212
PM7_Total_Energy_ev	-8031.41274
PM7_Electronic_Energy_ev	-81863.68733
PM7_Dipole_Debye	4.92292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	566.83
PM7_COSMO_Volue_cubic_ang	734.97
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.945515414321246
OPENEYE_Name	~{N}-[4-(2,4-difluorophenoxy)-3-[2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5-methyl-4-oxo-furo[3,2-c]pyridin-7-yl]phenyl]propane-2-sulfonamide
SMILES	c1cc(c(cc1NS(=O)(=O)C(C)C)c2c3c(cc(o3)c4cc(c(c(c4)C)OCCO)C)c(=O)n(c2)C)Oc5ccc(cc5F)F
Canonical_SMILES	OCCOc1c(C)cc(cc1C)c1oc2c(c1)c(=O)n(cc2c1cc(ccc1Oc1ccc(cc1F)F)NS(=O)(=O)C(C)C)C
InChI	1/C33H32F2N2O7S/c1-18(2)45(40,41)36-23-7-9-28(43-29-8-6-22(34)14-27(29)35)24(15-23)26-17-37(5)33(39)25-16-30(44-32(25)26)21-12-19(3)31(20(4)13-21)42-11-10-38/h6-9,12-18,36,38H,10-11H2,1-5H3
InChI_3D	1S/C33H32F2N2O7S/c1-18(2)45(40,41)36-23-7-9-28(43-29-8-6-22(34)14-27(29)35)24(15-23)26-17-37(5)33(39)25-16-30(44-32(25)26)21-12-19(3)31(20(4)13-21)42-11-10-38/h6-9,12-18,36,38H,10-11H2,1-5H3
AuxInfo	1/0/N:28,29,26,27,30,4,1,3,2,31,32,5,6,9,7,8,23,33,13,14,10,19,15,11,12,24,20,16,17,21,18,22,25,43,44,35,34,40,36,37,38,42,41,39,45/E:(1,2)(3,4)(12,13)(19,20)(40,41)/CRV:45.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s5;d6;s1d7;s2d11;s3;d13s14;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s13;s14;;;;;s31;s28s29;s23s25s30;s15;d25;;;s21s22;s31;s16s17;s18s32;s19;s20;s33s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s40;/rC:.8769,4.5189,0;.0049,4.0189,0;-2.3807,3.651,0;-3.2452,4.1536,0;4.7833,1.3699,0;4.7834,-.3651,0;1.74,3.0138,0;2.6938,-.3125,0;-4.1216,2.6561,0;4.2858,.5024,0;.868,2.5138,0;1.736,-.0012,0;5.7885,1.3699,0;5.7886,-.3651,0;1.7401,4.0139,0;-.004,3.0138,0;-2.3866,2.6458,0;6.2962,.5025,0;-4.1157,3.6613,0;-3.2571,2.1433,0;3.2858,.5023,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.2858,2.2375,0;6.286,-1.2325,0;4.2641,6.8814,0;2.2641,6.8873,0;-.8653,-.5013,0;9.0461,2.2347,0;8.5462,1.3686,0;3.2641,6.8844,0;;3.2582,4.8844,0;.8675,-1.4978,0;4.2611,5.8814,0;2.2611,5.8873,0;2.6938,1.3169,0;9.5461,3.1007,0;-1.5221,2.1433,0;8.0462,.5026,0;-4.978,4.1676,0;-3.263,1.1433,0;3.2611,5.8844,0;.8791,5.0189,0;-.4266,4.2715,0;-1.9466,3.8991,0;-3.2423,4.6536,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1726,2.7632,0;2.8483,-.788,0;-4.5568,2.4099,0;-.4337,1.2545,0;5.8521,2.4862,0;6.7196,1.9888,0;6.5345,2.6712,0;6.7198,-.9838,0;5.8523,-1.4813,0;6.5348,-1.6663,0;4.2656,7.3814,0;4.2626,6.3814,0;4.7641,6.8799,0;2.2626,6.3873,0;2.2656,7.3873,0;1.7641,6.8888,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;3.2656,7.3844,0;3.6905,4.6331,0;9.296,3.5337,0;
Duplicates	CHEMBL5196207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196207.sdf