CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198626_p7 (2541554)

Formula C₂₉H₂₅F₅N₃O₂S

MW 574.59

InChIKey YLCHHIBYLJZXRE-PORHFHRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.16

logP 8.2015

PSA 79.82

MR 149.34

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.30246

PM7_Total_Energy_ev -7543.57285

PM7_Electronic_Energy_ev -69084.80879

PM7_Dipole_Debye 24.92753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.319

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 481.28

PM7_COSMO_Volue_cubic_ang 632.01

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 10.319

PM7_Energy_Gap_ev 6.293

PM7_Global_Hardness_ev 3.1465

PM7_Global_Softness_ev 0.3178134435086604

PM7_Chemical_Potential_ev -7.1725

PM7_Electronigativity_ev 7.1725

PM7_Back_Donation_Energy_ev -0.786625

PM7_Electrophilicity_ev 8.17491756713809

OPENEYE_Name 2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-1-ium-3-yl]oxy-phenoxy]-6~{H}-thieno[2,3-e]indazole

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5F)OC6C[NH+](C6)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(c(c1)F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/p+1/fC29H25F5N3O2S/h36-37H/q+1

InChI_3D 1S/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:25,26,6,4,2,1,3,5,28,27,7,8,9,22,23,18,15,24,12,10,11,13,19,14,16,17,20,21,29,37,35,36,38,39,30,31,32,34,33,40/E:(14,15)(33,34)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;;;s26;s26;s13s25;d9;s14s30;s22s23s27;s16s17;s15s24;s18;s19;s28;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.3995,5.5193,0;-1.6027,4.5401,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;.3004,5.1716,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.4518,5.8384,0;-.8505,3.8733,0;.0999,.9951,0;-3.2475,-1.8959,0;.1048,4.1857,0;1.5812,.3442,0;;-1.7513,8.1429,0;-.3399,8.2299,0;-1.0021,7.4807,0;.2347,-2.8714,0;-3.1496,10.7134,0;-2.4003,10.0511,0;-3.8988,11.3757,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.0891,8.8921,0;-1.2062,2.1598,0;-.2529,6.8184,0;-4.1111,-2.4001,0;.8531,3.5223,0;-4.6481,12.038,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.7737,5.851,0;-2.0773,4.3826,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;.7743,5.3312,0;3.1601,-.9039,0;-2.0825,7.7683,0;-2.1259,8.4741,0;-.0088,8.6045,0;.0347,7.8988,0;-1.3333,7.1061,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-3.4807,10.3388,0;-2.8184,11.088,0;-2.0692,10.4258,0;-2.7314,9.6765,0;-4.23,11.001,0;-3.5677,11.7503,0;4.4515,1.3327,0;-.758,9.2668,0;

Duplicates CHEMBL5198626_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.sdf

Formula	C₂₉H₂₅F₅N₃O₂S
MW	574.59
InChIKey	YLCHHIBYLJZXRE-PORHFHRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.16
logP	8.2015
PSA	79.82
MR	149.34
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.30246
PM7_Total_Energy_ev	-7543.57285
PM7_Electronic_Energy_ev	-69084.80879
PM7_Dipole_Debye	24.92753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.319
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	481.28
PM7_COSMO_Volue_cubic_ang	632.01
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	10.319
PM7_Energy_Gap_ev	6.293
PM7_Global_Hardness_ev	3.1465
PM7_Global_Softness_ev	0.3178134435086604
PM7_Chemical_Potential_ev	-7.1725
PM7_Electronigativity_ev	7.1725
PM7_Back_Donation_Energy_ev	-0.786625
PM7_Electrophilicity_ev	8.17491756713809
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-1-ium-3-yl]oxy-phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5F)OC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(c(c1)F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/p+1/fC29H25F5N3O2S/h36-37H/q+1
InChI_3D	1S/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:25,26,6,4,2,1,3,5,28,27,7,8,9,22,23,18,15,24,12,10,11,13,19,14,16,17,20,21,29,37,35,36,38,39,30,31,32,34,33,40/E:(14,15)(33,34)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;;;s26;s26;s13s25;d9;s14s30;s22s23s27;s16s17;s15s24;s18;s19;s28;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.3995,5.5193,0;-1.6027,4.5401,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;.3004,5.1716,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-.4518,5.8384,0;-.8505,3.8733,0;.0999,.9951,0;-3.2475,-1.8959,0;.1048,4.1857,0;1.5812,.3442,0;;-1.7513,8.1429,0;-.3399,8.2299,0;-1.0021,7.4807,0;.2347,-2.8714,0;-3.1496,10.7134,0;-2.4003,10.0511,0;-3.8988,11.3757,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.0891,8.8921,0;-1.2062,2.1598,0;-.2529,6.8184,0;-4.1111,-2.4001,0;.8531,3.5223,0;-4.6481,12.038,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.7737,5.851,0;-2.0773,4.3826,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;.7743,5.3312,0;3.1601,-.9039,0;-2.0825,7.7683,0;-2.1259,8.4741,0;-.0088,8.6045,0;.0347,7.8988,0;-1.3333,7.1061,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-3.4807,10.3388,0;-2.8184,11.088,0;-2.0692,10.4258,0;-2.7314,9.6765,0;-4.23,11.001,0;-3.5677,11.7503,0;4.4515,1.3327,0;-.758,9.2668,0;
Duplicates	CHEMBL5198626_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p7.sdf