CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189967 (2532119)

Formula C₃₁H₂₇F₂NO₆

MW 547.56

InChIKey YSHRLLMVYLREDT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 6.0162

PSA 94.06

MR 147.561

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.66622

PM7_Total_Energy_ev -7059.5131

PM7_Electronic_Energy_ev -64782.73017

PM7_Dipole_Debye 4.38668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.208

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 531.57

PM7_COSMO_Volue_cubic_ang 629.93

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.208

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.5944717885963753

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

SMILES c1cc(c(cc1CO)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(CO)ccc1Oc1ccc(cc1F)F)C

InChI 1/C31H27F2NO6/c1-17-10-20(11-18(2)29(17)38-9-8-35)28-14-23-30(40-28)24(15-34(3)31(23)37)22-12-19(16-36)4-6-26(22)39-27-7-5-21(32)13-25(27)33/h4-7,10-15,35-36H,8-9,16H2,1-3H3

InChI_3D 1S/C31H27F2NO6/c1-17-10-20(11-18(2)29(17)38-9-8-35)28-14-23-30(40-28)24(15-34(3)31(23)37)22-12-19(16-36)4-6-26(22)39-27-7-5-21(32)13-25(27)33/h4-7,10-15,35-36H,8-9,16H2,1-3H3

AuxInfo 1/0/N:26,27,28,1,4,2,3,30,31,5,6,7,9,8,23,29,14,15,13,10,19,11,12,24,20,16,17,21,18,22,25,39,40,32,36,35,33,38,37,34/E:(1,2)(10,11)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s1d7;s5;d6;s2d11;s3;d14s15;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s14;s15;;s13;;s30;s23s25s28;d25;s21s22;s29;s30;s16s17;s18s31;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;/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;-.8653,-.5013,0;2.6076,4.5113,0;9.0461,2.2347,0;8.5462,1.3686,0;;.8675,-1.4978,0;2.6938,1.3169,0;3.4751,5.0087,0;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;-.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;3.9073,4.7575,0;9.296,3.5337,0;

Duplicates CHEMBL5189967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.sdf

Formula	C₃₁H₂₇F₂NO₆
MW	547.56
InChIKey	YSHRLLMVYLREDT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	6.0162
PSA	94.06
MR	147.561
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.66622
PM7_Total_Energy_ev	-7059.5131
PM7_Electronic_Energy_ev	-64782.73017
PM7_Dipole_Debye	4.38668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.208
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	531.57
PM7_COSMO_Volue_cubic_ang	629.93
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.208
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.5944717885963753
OPENEYE_Name	7-[2-(2,4-difluorophenoxy)-5-(hydroxymethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
SMILES	c1cc(c(cc1CO)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(CO)ccc1Oc1ccc(cc1F)F)C
InChI	1/C31H27F2NO6/c1-17-10-20(11-18(2)29(17)38-9-8-35)28-14-23-30(40-28)24(15-34(3)31(23)37)22-12-19(16-36)4-6-26(22)39-27-7-5-21(32)13-25(27)33/h4-7,10-15,35-36H,8-9,16H2,1-3H3
InChI_3D	1S/C31H27F2NO6/c1-17-10-20(11-18(2)29(17)38-9-8-35)28-14-23-30(40-28)24(15-34(3)31(23)37)22-12-19(16-36)4-6-26(22)39-27-7-5-21(32)13-25(27)33/h4-7,10-15,35-36H,8-9,16H2,1-3H3
AuxInfo	1/0/N:26,27,28,1,4,2,3,30,31,5,6,7,9,8,23,29,14,15,13,10,19,11,12,24,20,16,17,21,18,22,25,39,40,32,36,35,33,38,37,34/E:(1,2)(10,11)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5s6;s7;s8;s1d7;s5;d6;s2d11;s3;d14s15;s4d9;s9d17;d8s10;d12;;s11s22d23;s12;s14;s15;;s13;;s30;s23s25s28;d25;s21s22;s29;s30;s16s17;s18s31;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s35;s36;/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;-.8653,-.5013,0;2.6076,4.5113,0;9.0461,2.2347,0;8.5462,1.3686,0;;.8675,-1.4978,0;2.6938,1.3169,0;3.4751,5.0087,0;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;-.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;3.9073,4.7575,0;9.296,3.5337,0;
Duplicates	CHEMBL5189967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189967.sdf