CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190094 (2532269)

Formula C₃₃H₃₀F₂N₂O₆

MW 588.61

InChIKey RLHKXPHHNVAQOP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 6.9454

PSA 102.93

MR 160.553

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.28903

PM7_Total_Energy_ev -7532.61915

PM7_Electronic_Energy_ev -70801.82332

PM7_Dipole_Debye 4.12153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 581.37

PM7_COSMO_Volue_cubic_ang 674.61

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.739374834961711

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]propanamide

SMILES c1cc(c(cc1NC(=O)CC)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)NC(=O)CC)C

InChI 1/C33H30F2N2O6/c1-5-30(39)36-22-7-9-27(42-28-8-6-21(34)14-26(28)35)23(15-22)25-17-37(4)33(40)24-16-29(43-32(24)25)20-12-18(2)31(19(3)13-20)41-11-10-38/h6-9,12-17,38H,5,10-11H2,1-4H3,(H,36,39)/f/h36H

InChI_3D 1S/C33H30F2N2O6/c1-5-30(39)36-22-7-9-27(42-28-8-6-21(34)14-26(28)35)23(15-22)25-17-37(4)33(40)24-16-29(43-32(24)25)20-12-18(2)31(19(3)13-20)41-11-10-38/h6-9,12-17,38H,5,10-11H2,1-4H3,(H,36,39)

AuxInfo 1/1/N:29,27,28,30,31,4,1,3,2,32,33,5,6,9,7,8,23,13,14,10,19,15,11,12,24,20,16,17,21,26,18,22,25,42,43,35,34,39,37,36,41,40,38/E:(2,3)(12,13)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s5;d6;s1d7;s2d11;s3;d13s14;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;;s13;s14;;;s26s29;;s32;s23s25s30;s15s26;d25;d26;s21s22;s32;s16s17;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s35;s39;/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;3.4721,4.0087,0;6.2858,2.2375,0;6.286,-1.2325,0;5.2071,5.0036,0;-.8653,-.5013,0;4.3396,4.5062,0;9.0461,2.2347,0;8.5462,1.3686,0;;2.6076,4.5113,0;.8675,-1.4978,0;3.4691,3.0088,0;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;.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;5.4558,4.5699,0;4.9584,5.4374,0;5.6408,5.2524,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.5883,4.0724,0;4.0909,4.9399,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;2.609,5.0113,0;9.296,3.5337,0;

Duplicates CHEMBL5190094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.sdf

Formula	C₃₃H₃₀F₂N₂O₆
MW	588.61
InChIKey	RLHKXPHHNVAQOP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	6.9454
PSA	102.93
MR	160.553
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.28903
PM7_Total_Energy_ev	-7532.61915
PM7_Electronic_Energy_ev	-70801.82332
PM7_Dipole_Debye	4.12153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	581.37
PM7_COSMO_Volue_cubic_ang	674.61
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.739374834961711
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]propanamide
SMILES	c1cc(c(cc1NC(=O)CC)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)NC(=O)CC)C
InChI	1/C33H30F2N2O6/c1-5-30(39)36-22-7-9-27(42-28-8-6-21(34)14-26(28)35)23(15-22)25-17-37(4)33(40)24-16-29(43-32(24)25)20-12-18(2)31(19(3)13-20)41-11-10-38/h6-9,12-17,38H,5,10-11H2,1-4H3,(H,36,39)/f/h36H
InChI_3D	1S/C33H30F2N2O6/c1-5-30(39)36-22-7-9-27(42-28-8-6-21(34)14-26(28)35)23(15-22)25-17-37(4)33(40)24-16-29(43-32(24)25)20-12-18(2)31(19(3)13-20)41-11-10-38/h6-9,12-17,38H,5,10-11H2,1-4H3,(H,36,39)
AuxInfo	1/1/N:29,27,28,30,31,4,1,3,2,32,33,5,6,9,7,8,23,13,14,10,19,15,11,12,24,20,16,17,21,26,18,22,25,42,43,35,34,39,37,36,41,40,38/E:(2,3)(12,13)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s5;d6;s1d7;s2d11;s3;d13s14;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;;s13;s14;;;s26s29;;s32;s23s25s30;s15s26;d25;d26;s21s22;s32;s16s17;s18s33;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s35;s39;/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;3.4721,4.0087,0;6.2858,2.2375,0;6.286,-1.2325,0;5.2071,5.0036,0;-.8653,-.5013,0;4.3396,4.5062,0;9.0461,2.2347,0;8.5462,1.3686,0;;2.6076,4.5113,0;.8675,-1.4978,0;3.4691,3.0088,0;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;.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;5.4558,4.5699,0;4.9584,5.4374,0;5.6408,5.2524,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.5883,4.0724,0;4.0909,4.9399,0;8.6131,2.4847,0;9.4791,1.9847,0;8.9792,1.1187,0;8.1131,1.6186,0;2.609,5.0113,0;9.296,3.5337,0;
Duplicates	CHEMBL5190094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190094.sdf