CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191078 (2533356)

Formula C₃₄H₃₃F₂NO₇S

MW 637.7

InChIKey GJIGVYMQHSBPRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 7.9279

PSA 116.35

MR 169.784

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.05738

PM7_Total_Energy_ev -7981.56374

PM7_Electronic_Energy_ev -82235.18104

PM7_Dipole_Debye 10.58101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 561.41

PM7_COSMO_Volue_cubic_ang 739.3

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 2.5654541694242226

OPENEYE_Name 7-[2-(2,4-difluorophenoxy)-5-(isopropylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

SMILES c1cc(c(cc1CS(=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)CS(=O)(=O)C(C)C)C

InChI 1/C34H33F2NO7S/c1-19(2)45(40,41)18-22-6-8-29(43-30-9-7-24(35)15-28(30)36)25(14-22)27-17-37(5)34(39)26-16-31(44-33(26)27)23-12-20(3)32(21(4)13-23)42-11-10-38/h6-9,12-17,19,38H,10-11,18H2,1-5H3

InChI_3D 1S/C34H33F2NO7S/c1-19(2)45(40,41)18-22-6-8-29(43-30-9-7-24(35)15-28(30)36)25(14-22)27-17-37(5)34(39)26-16-31(44-33(26)27)23-12-20(3)32(21(4)13-23)42-11-10-38/h6-9,12-17,19,38H,10-11,18H2,1-5H3

AuxInfo 1/0/N:28,29,26,27,30,1,4,2,3,32,33,5,6,7,9,8,23,31,34,14,15,13,10,19,11,12,24,20,16,17,21,18,22,25,43,44,35,40,36,37,38,42,41,39,45/E:(1,2)(3,4)(12,13)(20,21)(40,41)/CRV:45.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s1d7;s5;d6;s2d11;s3;d14s15;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s14;s15;;;;s13;;s32;s28s29;s23s25s30;d25;;;s21s22;s32;s16s17;s18s33;s19;s20;s31s34d37d38;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;s33;s34;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;1.7401,4.0139,0;5.7885,1.3699,0;5.7886,-.3651,0;-.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;5.21,6.0036,0;4.84,4.6387,0;-.8653,-.5013,0;2.6076,4.5113,0;9.0461,2.2347,0;8.5462,1.3686,0;4.3425,5.5062,0;;.8675,-1.4978,0;3.9725,4.1412,0;2.9776,5.8762,0;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;3.4751,5.0087,0;.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;5.4588,5.5699,0;4.9613,6.4374,0;5.6438,6.2523,0;4.4062,4.39,0;5.2737,4.8874,0;5.0887,4.2049,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.8563,4.0776,0;2.3588,4.9451,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;4.0938,5.9399,0;9.296,3.5337,0;

Duplicates CHEMBL5191078

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.sdf

Formula	C₃₄H₃₃F₂NO₇S
MW	637.7
InChIKey	GJIGVYMQHSBPRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	7.9279
PSA	116.35
MR	169.784
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.05738
PM7_Total_Energy_ev	-7981.56374
PM7_Electronic_Energy_ev	-82235.18104
PM7_Dipole_Debye	10.58101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	561.41
PM7_COSMO_Volue_cubic_ang	739.3
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	2.5654541694242226
OPENEYE_Name	7-[2-(2,4-difluorophenoxy)-5-(isopropylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
SMILES	c1cc(c(cc1CS(=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)CS(=O)(=O)C(C)C)C
InChI	1/C34H33F2NO7S/c1-19(2)45(40,41)18-22-6-8-29(43-30-9-7-24(35)15-28(30)36)25(14-22)27-17-37(5)34(39)26-16-31(44-33(26)27)23-12-20(3)32(21(4)13-23)42-11-10-38/h6-9,12-17,19,38H,10-11,18H2,1-5H3
InChI_3D	1S/C34H33F2NO7S/c1-19(2)45(40,41)18-22-6-8-29(43-30-9-7-24(35)15-28(30)36)25(14-22)27-17-37(5)34(39)26-16-31(44-33(26)27)23-12-20(3)32(21(4)13-23)42-11-10-38/h6-9,12-17,19,38H,10-11,18H2,1-5H3
AuxInfo	1/0/N:28,29,26,27,30,1,4,2,3,32,33,5,6,7,9,8,23,31,34,14,15,13,10,19,11,12,24,20,16,17,21,18,22,25,43,44,35,40,36,37,38,42,41,39,45/E:(1,2)(3,4)(12,13)(20,21)(40,41)/CRV:45.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s1d7;s5;d6;s2d11;s3;d14s15;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s14;s15;;;;s13;;s32;s28s29;s23s25s30;d25;;;s21s22;s32;s16s17;s18s33;s19;s20;s31s34d37d38;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;s33;s34;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;1.7401,4.0139,0;5.7885,1.3699,0;5.7886,-.3651,0;-.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;5.21,6.0036,0;4.84,4.6387,0;-.8653,-.5013,0;2.6076,4.5113,0;9.0461,2.2347,0;8.5462,1.3686,0;4.3425,5.5062,0;;.8675,-1.4978,0;3.9725,4.1412,0;2.9776,5.8762,0;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;3.4751,5.0087,0;.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;5.4588,5.5699,0;4.9613,6.4374,0;5.6438,6.2523,0;4.4062,4.39,0;5.2737,4.8874,0;5.0887,4.2049,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.8563,4.0776,0;2.3588,4.9451,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;4.0938,5.9399,0;9.296,3.5337,0;
Duplicates	CHEMBL5191078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191078.sdf