CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191700_p7 (2534031)

Formula C₂₉H₂₄F₆N₃O₂S

MW 592.59

InChIKey MOBMJKFGQNCMFZ-ORIIBSJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 41

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 6.91

logP 8.1946

PSA 79.82

MR 149.546

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.98525

PM7_Total_Energy_ev -7996.24512

PM7_Electronic_Energy_ev -70846.54609

PM7_Dipole_Debye 28.65881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 506.8

PM7_COSMO_Volue_cubic_ang 637.99

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 6.402

PM7_Global_Hardness_ev 3.201

PM7_Global_Softness_ev 0.31240237425804435

PM7_Chemical_Potential_ev -7.163

PM7_Electronigativity_ev 7.163

PM7_Back_Donation_Energy_ev -0.80025

PM7_Electrophilicity_ev 8.014459387691346

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4CC(F)(F)F)F)Oc5ccc(c(c5)F)OC6C[NH+](C6)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1CC(F)(F)F)F

InChI 1/C29H23F6N3O2S/c30-8-1-9-38-14-19(15-38)39-25-7-3-18(11-23(25)32)40-26-21-5-6-24-22(13-36-37-24)27(21)41-28(26)20-4-2-17(31)10-16(20)12-29(33,34)35/h2-7,10-11,13,19H,1,8-9,12,14-15H2,(H,36,37)/p+1/fC29H24F6N3O2S/h37-38H/q+1

InChI_3D 1S/C29H23F6N3O2S/c30-8-1-9-38-14-19(15-38)39-25-7-3-18(11-23(25)32)40-26-21-5-6-24-22(13-36-37-24)27(21)41-28(26)20-4-2-17(31)10-16(20)12-29(33,34)35/h2-7,10-11,13,19H,1,8-9,12,14-15H2,(H,36,37)/p+1

AuxInfo 1/1/N:26,6,4,2,1,3,5,28,27,7,8,25,9,22,23,13,18,15,24,12,10,11,19,14,16,17,20,21,29,37,35,36,38,39,40,30,31,32,34,33,41/E:(14,15)(33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;s13;;s26;s26;s25;d9;s14s30;s22s23s27;s15s17;s16s24;s18;s19;s28;s29;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-1.7484,3.8056,0;-1.5494,4.7857,0;-2.5987,-.5126,0;-1.724,-2.011,0;-.0489,3.4556,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;-.8559,-1.5042,0;3.0937,1.2078,0;-1.003,3.139,0;-.5953,5.1023,0;.0999,.9951,0;-2.5998,-1.5178,0;.1597,4.4388,0;1.5812,.3442,0;;-1.8949,7.4068,0;-.4834,7.4937,0;-1.1457,6.7446,0;.0133,-1.9987,0;-3.2931,9.9772,0;-2.5438,9.315,0;-4.0424,10.6395,0;.8824,-2.4933,0;4.1854,-.0047,0;4.0799,.9981,0;-1.2326,8.156,0;-1.2062,2.1598,0;-.3964,6.0823,0;-3.4634,-2.0219,0;1.1089,4.7537,0;-4.7916,11.3018,0;.3879,-3.3624,0;1.377,-1.6241,0;1.7516,-2.9878,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7323,.4942,0;2.8429,2.5145,0;-2.2229,3.6482,0;-1.9235,5.1174,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;.3238,3.1222,0;3.1601,-.9039,0;-2.226,7.0321,0;-2.2695,7.7379,0;-.1523,7.8684,0;-.1088,7.1626,0;-1.4768,6.3699,0;-.234,-2.4333,0;.2605,-1.5642,0;-3.6242,9.6026,0;-2.962,10.3519,0;-2.875,8.9403,0;-2.2127,9.6896,0;-3.7112,11.0141,0;-4.3735,10.2649,0;4.4515,1.3327,0;-.9015,8.5306,0;

Duplicates CHEMBL5191700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.sdf

Formula	C₂₉H₂₄F₆N₃O₂S
MW	592.59
InChIKey	MOBMJKFGQNCMFZ-ORIIBSJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	41
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	6.91
logP	8.1946
PSA	79.82
MR	149.546
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.98525
PM7_Total_Energy_ev	-7996.24512
PM7_Electronic_Energy_ev	-70846.54609
PM7_Dipole_Debye	28.65881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	506.8
PM7_COSMO_Volue_cubic_ang	637.99
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	6.402
PM7_Global_Hardness_ev	3.201
PM7_Global_Softness_ev	0.31240237425804435
PM7_Chemical_Potential_ev	-7.163
PM7_Electronigativity_ev	7.163
PM7_Back_Donation_Energy_ev	-0.80025
PM7_Electrophilicity_ev	8.014459387691346
OPENEYE_Name	3-[3-fluoro-4-[1-(3-fluoropropyl)azetidin-1-ium-3-yl]oxy-phenoxy]-2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4CC(F)(F)F)F)Oc5ccc(c(c5)F)OC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1CC(F)(F)F)F
InChI	1/C29H23F6N3O2S/c30-8-1-9-38-14-19(15-38)39-25-7-3-18(11-23(25)32)40-26-21-5-6-24-22(13-36-37-24)27(21)41-28(26)20-4-2-17(31)10-16(20)12-29(33,34)35/h2-7,10-11,13,19H,1,8-9,12,14-15H2,(H,36,37)/p+1/fC29H24F6N3O2S/h37-38H/q+1
InChI_3D	1S/C29H23F6N3O2S/c30-8-1-9-38-14-19(15-38)39-25-7-3-18(11-23(25)32)40-26-21-5-6-24-22(13-36-37-24)27(21)41-28(26)20-4-2-17(31)10-16(20)12-29(33,34)35/h2-7,10-11,13,19H,1,8-9,12,14-15H2,(H,36,37)/p+1
AuxInfo	1/1/N:26,6,4,2,1,3,5,28,27,7,8,25,9,22,23,13,18,15,24,12,10,11,19,14,16,17,20,21,29,37,35,36,38,39,40,30,31,32,34,33,41/E:(14,15)(33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;s13;;s26;s26;s25;d9;s14s30;s22s23s27;s15s17;s16s24;s18;s19;s28;s29;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-1.7484,3.8056,0;-1.5494,4.7857,0;-2.5987,-.5126,0;-1.724,-2.011,0;-.0489,3.4556,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;-.8559,-1.5042,0;3.0937,1.2078,0;-1.003,3.139,0;-.5953,5.1023,0;.0999,.9951,0;-2.5998,-1.5178,0;.1597,4.4388,0;1.5812,.3442,0;;-1.8949,7.4068,0;-.4834,7.4937,0;-1.1457,6.7446,0;.0133,-1.9987,0;-3.2931,9.9772,0;-2.5438,9.315,0;-4.0424,10.6395,0;.8824,-2.4933,0;4.1854,-.0047,0;4.0799,.9981,0;-1.2326,8.156,0;-1.2062,2.1598,0;-.3964,6.0823,0;-3.4634,-2.0219,0;1.1089,4.7537,0;-4.7916,11.3018,0;.3879,-3.3624,0;1.377,-1.6241,0;1.7516,-2.9878,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7323,.4942,0;2.8429,2.5145,0;-2.2229,3.6482,0;-1.9235,5.1174,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;.3238,3.1222,0;3.1601,-.9039,0;-2.226,7.0321,0;-2.2695,7.7379,0;-.1523,7.8684,0;-.1088,7.1626,0;-1.4768,6.3699,0;-.234,-2.4333,0;.2605,-1.5642,0;-3.6242,9.6026,0;-2.962,10.3519,0;-2.875,8.9403,0;-2.2127,9.6896,0;-3.7112,11.0141,0;-4.3735,10.2649,0;4.4515,1.3327,0;-.9015,8.5306,0;
Duplicates	CHEMBL5191700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191700_p7.sdf