CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191391_p7 (2533707)

Formula C₃₀H₂₈F₅N₄O₂S

MW 603.64

InChIKey JJPMYVJPFFROOP-BXPGMOAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 8.1702

PSA 91.85

MR 158.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.56345

PM7_Total_Energy_ev -7893.69685

PM7_Electronic_Energy_ev -74494.17608

PM7_Dipole_Debye 29.15665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 524.04

PM7_COSMO_Volue_cubic_ang 680.09

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 6.308

PM7_Global_Hardness_ev 3.154

PM7_Global_Softness_ev 0.31705770450221943

PM7_Chemical_Potential_ev -7.029

PM7_Electronigativity_ev 7.029

PM7_Back_Donation_Energy_ev -0.7885

PM7_Electrophilicity_ev 7.832409797083069

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4CC(F)(F)F)F)Oc5ccc(c(c5)OC)NC6C[NH+](C6)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1OC)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1CC(F)(F)F)F

InChI 1/C30H27F5N4O2S/c1-40-26-12-20(4-7-25(26)37-19-15-39(16-19)10-2-9-31)41-27-22-6-8-24-23(14-36-38-24)28(22)42-29(27)21-5-3-18(32)11-17(21)13-30(33,34)35/h3-8,11-12,14,19,37H,2,9-10,13,15-16H2,1H3,(H,36,38)/p+1/fC30H28F5N4O2S/h38-39H/q+1

InChI_3D 1S/C30H27F5N4O2S/c1-40-26-12-20(4-7-25(26)37-19-15-39(16-19)10-2-9-31)41-27-22-6-8-24-23(14-36-38-24)28(22)42-29(27)21-5-3-18(32)11-17(21)13-30(33,34)35/h3-8,11-12,14,19,37H,2,9-10,13,15-16H2,1H3,(H,36,38)/p+1

AuxInfo 1/1/N:25,27,6,5,2,1,4,3,29,28,7,8,26,9,22,23,13,19,24,16,12,10,11,14,15,17,18,20,21,30,38,37,39,40,41,31,34,32,33,36,35,42/E:(15,16)(33,34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4;s5d8;s8d15;s10;s6d7;d10s11;s12d18;;;s22s23;;s13;;s27;s27;s26;d9;s14s31;s22s23s28;s15s24;s16s18;s17s25;s19;s29;s30;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-1.5494,4.7857,0;-1.7484,3.8056,0;-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;-.5953,5.1023,0;-1.003,3.139,0;.1597,4.4388,0;.0999,.9951,0;-2.5998,-1.5178,0;1.5812,.3442,0;;-2.4568,7.9035,0;-1.0454,7.9905,0;-1.7076,7.2413,0;2.0225,5.9694,0;.0133,-1.9987,0;-3.855,10.4739,0;-3.1058,9.8117,0;-4.6043,11.1362,0;.8824,-2.4933,0;4.1854,-.0047,0;4.0799,.9981,0;-1.7946,8.6527,0;-.3964,6.0823,0;-1.2062,2.1598,0;1.8207,4.9899,0;-3.4634,-2.0219,0;-5.3536,11.7985,0;.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;-1.9235,5.1174,0;-2.2229,3.6482,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;.3238,3.1222,0;3.1601,-.9039,0;-2.7879,7.5289,0;-2.8314,8.2346,0;-.7143,8.3651,0;-.6708,7.6593,0;-2.0388,6.8666,0;2.5122,5.8685,0;1.5328,6.0703,0;2.1234,6.4591,0;-.234,-2.4333,0;.2605,-1.5642,0;-4.1862,10.0993,0;-3.5239,10.8486,0;-3.4369,9.437,0;-2.7747,10.1863,0;-4.2732,11.5108,0;-4.9354,10.7616,0;4.4515,1.3327,0;.0777,6.2411,0;-1.4634,9.0273,0;

Duplicates CHEMBL5191391_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.sdf

Formula	C₃₀H₂₈F₅N₄O₂S
MW	603.64
InChIKey	JJPMYVJPFFROOP-BXPGMOAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	8.1702
PSA	91.85
MR	158.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.56345
PM7_Total_Energy_ev	-7893.69685
PM7_Electronic_Energy_ev	-74494.17608
PM7_Dipole_Debye	29.15665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	524.04
PM7_COSMO_Volue_cubic_ang	680.09
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	6.308
PM7_Global_Hardness_ev	3.154
PM7_Global_Softness_ev	0.31705770450221943
PM7_Chemical_Potential_ev	-7.029
PM7_Electronigativity_ev	7.029
PM7_Back_Donation_Energy_ev	-0.7885
PM7_Electrophilicity_ev	7.832409797083069
OPENEYE_Name	1-(3-fluoropropyl)-~{N}-[4-[[2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]-2-methoxy-phenyl]azetidin-1-ium-3-amine
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4CC(F)(F)F)F)Oc5ccc(c(c5)OC)NC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1OC)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1CC(F)(F)F)F
InChI	1/C30H27F5N4O2S/c1-40-26-12-20(4-7-25(26)37-19-15-39(16-19)10-2-9-31)41-27-22-6-8-24-23(14-36-38-24)28(22)42-29(27)21-5-3-18(32)11-17(21)13-30(33,34)35/h3-8,11-12,14,19,37H,2,9-10,13,15-16H2,1H3,(H,36,38)/p+1/fC30H28F5N4O2S/h38-39H/q+1
InChI_3D	1S/C30H27F5N4O2S/c1-40-26-12-20(4-7-25(26)37-19-15-39(16-19)10-2-9-31)41-27-22-6-8-24-23(14-36-38-24)28(22)42-29(27)21-5-3-18(32)11-17(21)13-30(33,34)35/h3-8,11-12,14,19,37H,2,9-10,13,15-16H2,1H3,(H,36,38)/p+1
AuxInfo	1/1/N:25,27,6,5,2,1,4,3,29,28,7,8,26,9,22,23,13,19,24,16,12,10,11,14,15,17,18,20,21,30,38,37,39,40,41,31,34,32,33,36,35,42/E:(15,16)(33,34,35)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4;s5d8;s8d15;s10;s6d7;d10s11;s12d18;;;s22s23;;s13;;s27;s27;s26;d9;s14s31;s22s23s28;s15s24;s16s18;s17s25;s19;s29;s30;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-1.5494,4.7857,0;-1.7484,3.8056,0;-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;-.5953,5.1023,0;-1.003,3.139,0;.1597,4.4388,0;.0999,.9951,0;-2.5998,-1.5178,0;1.5812,.3442,0;;-2.4568,7.9035,0;-1.0454,7.9905,0;-1.7076,7.2413,0;2.0225,5.9694,0;.0133,-1.9987,0;-3.855,10.4739,0;-3.1058,9.8117,0;-4.6043,11.1362,0;.8824,-2.4933,0;4.1854,-.0047,0;4.0799,.9981,0;-1.7946,8.6527,0;-.3964,6.0823,0;-1.2062,2.1598,0;1.8207,4.9899,0;-3.4634,-2.0219,0;-5.3536,11.7985,0;.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;-1.9235,5.1174,0;-2.2229,3.6482,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;.3238,3.1222,0;3.1601,-.9039,0;-2.7879,7.5289,0;-2.8314,8.2346,0;-.7143,8.3651,0;-.6708,7.6593,0;-2.0388,6.8666,0;2.5122,5.8685,0;1.5328,6.0703,0;2.1234,6.4591,0;-.234,-2.4333,0;.2605,-1.5642,0;-4.1862,10.0993,0;-3.5239,10.8486,0;-3.4369,9.437,0;-2.7747,10.1863,0;-4.2732,11.5108,0;-4.9354,10.7616,0;4.4515,1.3327,0;.0777,6.2411,0;-1.4634,9.0273,0;
Duplicates	CHEMBL5191391_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191391_p7.sdf