CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192732_s0_p0_t1 (2535154)

Formula C₂₇H₃₀FN₃O₅S

MW 527.61

InChIKey MRNINZIRNYYWAF-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.05

logP 4.6521

PSA 113.52

MR 146.899

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.78892

PM7_Total_Energy_ev -6398.06292

PM7_Electronic_Energy_ev -60683.76991

PM7_Dipole_Debye 3.95183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 508.02

PM7_COSMO_Volue_cubic_ang 617.63

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.7726784327996117

OPENEYE_Name (3~{a}~{S},7~{a}~{R})-~{N}-ethyl-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethyl-phenoxy)phenyl]-6-methyl-7-oxo-3~{a},7~{a}-dihydro-3~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide

SMILES c1cc(cc(c1Oc2c(cc(cc2C)F)C)C3=CN(C(=O)C4C3CC(=N4)C(=O)NCC)C)S(=O)(=O)CC

Canonical_SMILES CCNC(=O)C1=N[C@@H]2[C@@H](C1)C(=CN(C2=O)C)c1cc(ccc1Oc1c(C)cc(cc1C)F)S(=O)(=O)CC

InChI 1/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-12,14,20,24H,6-7,13H2,1-5H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-12,14,20,24H,6-7,13H2,1-5H3,(H,29,32)/t20-,24+/m0/s1

AuxInfo 1/1/N:23,24,21,22,25,26,27,2,1,4,5,3,18,13,7,8,11,12,6,19,14,15,9,20,10,17,16,36,30,28,29,32,31,33,34,35,37/E:(3,4)(10,11)(15,16)(34,35)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s4d5;s2d3;;s6d13;;;s15;s15;s14s18;s16s19;s7;s8;;;;s23;s24;d15s20;s13s16s25;s17s26;d16;d17;;;s9s10;s11;s12s27d33d34;s1;s2;s3;s4;s5;s13;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:-.0017,3.0092,0;.8681,3.5131,0;1.7378,2.0118,0;-3.8982,3.5061,0;-4.7635,2.0023,0;.868,1.5079,0;-3.027,3.0048,0;-3.8923,1.501,0;.0027,2.0092,0;-3.0284,2.0048,0;-4.7709,3.0074,0;1.7423,3.0169,0;;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;4.2858,-.5035,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-2.1609,3.5048,0;-3.8894,.501,0;5.7857,1.3626,0;4.3382,4.5207,0;-.8653,-1.507,0;5.7857,.3626,0;3.4729,4.0194,0;2.6938,-1.3184,0;0,-1.0058,0;4.7857,.3625,0;.8674,-2.5037,0;4.7859,-1.3695,0;2.1063,4.3835,0;3.1088,2.6529,0;-1.5116,1.132,0;-5.6377,3.5062,0;2.6076,3.5182,0;-.4354,3.2579,0;.8659,4.0131,0;2.1704,1.7611,0;-3.8975,4.0061,0;-5.1954,1.7504,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.9109,3.0718,0;-2.4109,3.9378,0;-1.7279,3.7548,0;-4.3894,.4995,0;-3.3894,.5024,0;-3.8879,.001,0;5.2857,1.3625,0;6.2857,1.3626,0;5.7857,1.8626,0;4.0875,4.9533,0;4.5888,4.088,0;4.7708,4.7713,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;5.7858,-.1374,0;6.2857,.3626,0;3.7235,3.5868,0;3.2222,4.4521,0;4.5357,.7955,0;

Duplicates CHEMBL5192732_s0_p0_t1;CHEMBL5192732_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.sdf

Formula	C₂₇H₃₀FN₃O₅S
MW	527.61
InChIKey	MRNINZIRNYYWAF-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.05
logP	4.6521
PSA	113.52
MR	146.899
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.78892
PM7_Total_Energy_ev	-6398.06292
PM7_Electronic_Energy_ev	-60683.76991
PM7_Dipole_Debye	3.95183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	508.02
PM7_COSMO_Volue_cubic_ang	617.63
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.7726784327996117
OPENEYE_Name	(3~{a}~{S},7~{a}~{R})-~{N}-ethyl-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethyl-phenoxy)phenyl]-6-methyl-7-oxo-3~{a},7~{a}-dihydro-3~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILES	c1cc(cc(c1Oc2c(cc(cc2C)F)C)C3=CN(C(=O)C4C3CC(=N4)C(=O)NCC)C)S(=O)(=O)CC
Canonical_SMILES	CCNC(=O)C1=N[C@@H]2[C@@H](C1)C(=CN(C2=O)C)c1cc(ccc1Oc1c(C)cc(cc1C)F)S(=O)(=O)CC
InChI	1/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-12,14,20,24H,6-7,13H2,1-5H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H30FN3O5S/c1-6-29-26(32)22-13-20-21(14-31(5)27(33)24(20)30-22)19-12-18(37(34,35)7-2)8-9-23(19)36-25-15(3)10-17(28)11-16(25)4/h8-12,14,20,24H,6-7,13H2,1-5H3,(H,29,32)/t20-,24+/m0/s1
AuxInfo	1/1/N:23,24,21,22,25,26,27,2,1,4,5,3,18,13,7,8,11,12,6,19,14,15,9,20,10,17,16,36,30,28,29,32,31,33,34,35,37/E:(3,4)(10,11)(15,16)(34,35)/F:m/E:m/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s4d5;s2d3;;s6d13;;;s15;s15;s14s18;s16s19;s7;s8;;;;s23;s24;d15s20;s13s16s25;s17s26;d16;d17;;;s9s10;s11;s12s27d33d34;s1;s2;s3;s4;s5;s13;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:-.0017,3.0092,0;.8681,3.5131,0;1.7378,2.0118,0;-3.8982,3.5061,0;-4.7635,2.0023,0;.868,1.5079,0;-3.027,3.0048,0;-3.8923,1.501,0;.0027,2.0092,0;-3.0284,2.0048,0;-4.7709,3.0074,0;1.7423,3.0169,0;;.868,.5079,0;3.2858,-.5036,0;.868,-1.5037,0;4.2858,-.5035,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-2.1609,3.5048,0;-3.8894,.501,0;5.7857,1.3626,0;4.3382,4.5207,0;-.8653,-1.507,0;5.7857,.3626,0;3.4729,4.0194,0;2.6938,-1.3184,0;0,-1.0058,0;4.7857,.3625,0;.8674,-2.5037,0;4.7859,-1.3695,0;2.1063,4.3835,0;3.1088,2.6529,0;-1.5116,1.132,0;-5.6377,3.5062,0;2.6076,3.5182,0;-.4354,3.2579,0;.8659,4.0131,0;2.1704,1.7611,0;-3.8975,4.0061,0;-5.1954,1.7504,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.9109,3.0718,0;-2.4109,3.9378,0;-1.7279,3.7548,0;-4.3894,.4995,0;-3.3894,.5024,0;-3.8879,.001,0;5.2857,1.3625,0;6.2857,1.3626,0;5.7857,1.8626,0;4.0875,4.9533,0;4.5888,4.088,0;4.7708,4.7713,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;5.7858,-.1374,0;6.2857,.3626,0;3.7235,3.5868,0;3.2222,4.4521,0;4.5357,.7955,0;
Duplicates	CHEMBL5192732_s0_p0_t1;CHEMBL5192732_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192732_s0_p0_t1.sdf