CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198014 (2540919)

Formula C₂₈H₂₉F₂NO₅S

MW 529.6

InChIKey PHZYUCGMCIHPKN-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 7.2818

PSA 92.29

MR 143.209

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.31109

PM7_Total_Energy_ev -6601.52516

PM7_Electronic_Energy_ev -64869.75695

PM7_Dipole_Debye 4.40902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 445.06

PM7_COSMO_Volue_cubic_ang 612.24

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 3.1900772693406183

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[(5~{S})-10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6~{H}-phenanthridin-3-yl]acetic acid

SMILES c1cc2c(c(c1)F)-c3c(c(c(c(c3N(C2)S(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1c(F)cccc1CN2S(=O)(=O)C

InChI 1/C28H29F2NO5S/c1-15-21(17-10-12-19(29)13-11-17)23(26(27(32)33)36-28(3,4)5)16(2)25-22(15)24-18(8-7-9-20(24)30)14-31(25)37(6,34)35/h7-13,26H,14H2,1-6H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H29F2NO5S/c1-15-21(17-10-12-19(29)13-11-17)23(26(27(32)33)36-28(3,4)5)16(2)25-22(15)24-18(8-7-9-20(24)30)14-31(25)37(6,34)35/h7-13,26H,14H2,1-6H3,(H,32,33)/t26-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,1,4,5,2,3,6,7,20,13,15,8,12,17,18,10,11,14,9,16,27,19,28,35,36,29,30,33,31,32,34,37/E:(3,4,5)(10,11)(12,13)(32,33)(34,35)/F:21,22,23,24,25,26,1,4,5,2,3,6,7,20,13,15,8,12,17,18,10,11,14,9,16,27,19,28,35,36,29,33,30,31,32,34,37/E:(3,4,5)(10,11)(12,13)(34,35)/CRV:37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s8;s9;s4d9;d10s11;s10;d14;d11s15;s6d7;d5s9;;s12;s13;s15;;;;;s14s19;s23s24s25;s16s20;d19;;;s19;s27s28;s17;s18;s26s29d31d32;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;/rC:;-4.9313,-3.2239,0;-6.4282,-2.3465,0;-.5031,.8809,0;-.5086,-.8754,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.4448,-4.0904,0;-1.5202,-.8698,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-3.0392,-1.722,0;-5.0255,1.763,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-4.3884,4.147,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-6.9178,-1.4595,0;-3.0236,3.7766,0;-4.7588,2.7821,0;-5.1858,-1.4715,0;-7.0414,.0414,0;-6.9504,-4.9532,0;-2.0238,-1.7337,0;-3.8912,3.2794,0;.5,-.0019,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-.2525,1.3136,0;-.2604,-1.3094,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-2.6052,-1.4738,0;-3.4733,-1.9702,0;-2.791,-2.1561,0;-5.4603,1.516,0;-4.5908,2.01,0;-5.2725,2.1977,0;-9.0448,-.4447,0;-9.0378,.5553,0;-9.5413,.0588,0;-7.5483,-.9551,0;-8.5483,-.9481,0;-8.0518,-1.4516,0;-7.5344,1.0449,0;-8.5344,1.0518,0;-8.0309,1.5483,0;-4.8222,3.8984,0;-3.9546,4.3956,0;-4.637,4.5808,0;-6.0379,.5344,0;-5.1893,-1.9715,0;

Duplicates CHEMBL5198014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.sdf

Formula	C₂₈H₂₉F₂NO₅S
MW	529.6
InChIKey	PHZYUCGMCIHPKN-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	7.2818
PSA	92.29
MR	143.209
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.31109
PM7_Total_Energy_ev	-6601.52516
PM7_Electronic_Energy_ev	-64869.75695
PM7_Dipole_Debye	4.40902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	445.06
PM7_COSMO_Volue_cubic_ang	612.24
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	3.1900772693406183
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[(5~{S})-10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6~{H}-phenanthridin-3-yl]acetic acid
SMILES	c1cc2c(c(c1)F)-c3c(c(c(c(c3N(C2)S(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)c1c([C@@H](C(=O)O)OC(C)(C)C)c(C)c2c(c1C)c1c(F)cccc1CN2S(=O)(=O)C
InChI	1/C28H29F2NO5S/c1-15-21(17-10-12-19(29)13-11-17)23(26(27(32)33)36-28(3,4)5)16(2)25-22(15)24-18(8-7-9-20(24)30)14-31(25)37(6,34)35/h7-13,26H,14H2,1-6H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H29F2NO5S/c1-15-21(17-10-12-19(29)13-11-17)23(26(27(32)33)36-28(3,4)5)16(2)25-22(15)24-18(8-7-9-20(24)30)14-31(25)37(6,34)35/h7-13,26H,14H2,1-6H3,(H,32,33)/t26-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,1,4,5,2,3,6,7,20,13,15,8,12,17,18,10,11,14,9,16,27,19,28,35,36,29,30,33,31,32,34,37/E:(3,4,5)(10,11)(12,13)(32,33)(34,35)/F:21,22,23,24,25,26,1,4,5,2,3,6,7,20,13,15,8,12,17,18,10,11,14,9,16,27,19,28,35,36,29,33,30,31,32,34,37/E:(3,4,5)(10,11)(12,13)(34,35)/CRV:37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s8;s9;s4d9;d10s11;s10;d14;d11s15;s6d7;d5s9;;s12;s13;s15;;;;;s14s19;s23s24s25;s16s20;d19;;;s19;s27s28;s17;s18;s26s29d31d32;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s33;/rC:;-4.9313,-3.2239,0;-6.4282,-2.3465,0;-.5031,.8809,0;-.5086,-.8754,0;-5.4396,-4.0911,0;-6.9365,-3.2138,0;-5.4282,-2.356,0;-2.0212,.0035,0;-4.5433,-.8462,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-5.0414,.0275,0;-4.5316,.8935,0;-3.5316,.888,0;-6.4448,-4.0904,0;-1.5202,-.8698,0;-6.0483,-.9655,0;-2.0126,1.7601,0;-3.0392,-1.722,0;-5.0255,1.763,0;-9.0413,.0553,0;-8.0483,-.9516,0;-8.0344,1.0483,0;-4.3884,4.147,0;-6.0414,.0345,0;-8.0413,.0484,0;-3.0211,1.761,0;-6.9178,-1.4595,0;-3.0236,3.7766,0;-4.7588,2.7821,0;-5.1858,-1.4715,0;-7.0414,.0414,0;-6.9504,-4.9532,0;-2.0238,-1.7337,0;-3.8912,3.2794,0;.5,-.0019,0;-4.4314,-3.2264,0;-6.6747,-1.9115,0;-.2525,1.3136,0;-.2604,-1.3094,0;-5.1912,-4.525,0;-7.4365,-3.209,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-2.6052,-1.4738,0;-3.4733,-1.9702,0;-2.791,-2.1561,0;-5.4603,1.516,0;-4.5908,2.01,0;-5.2725,2.1977,0;-9.0448,-.4447,0;-9.0378,.5553,0;-9.5413,.0588,0;-7.5483,-.9551,0;-8.5483,-.9481,0;-8.0518,-1.4516,0;-7.5344,1.0449,0;-8.5344,1.0518,0;-8.0309,1.5483,0;-4.8222,3.8984,0;-3.9546,4.3956,0;-4.637,4.5808,0;-6.0379,.5344,0;-5.1893,-1.9715,0;
Duplicates	CHEMBL5198014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198014.sdf