CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192103_p7 (2534471)

Formula C₃₀H₂₈F₂N₃O₂S

MW 532.63

InChIKey SXBLSRHKDKPMPS-TVEKSIKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

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 6.2

logP 7.6856

PSA 79.82

MR 152.09

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.17856

PM7_Total_Energy_ev -6308.75129

PM7_Electronic_Energy_ev -60064.88485

PM7_Dipole_Debye 26.43531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev -4.033

PM7_COSMO_Area_square_ang 479.73

PM7_COSMO_Volue_cubic_ang 621.4

PM7_Electron_Affinity_ev 4.033

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 6.041

PM7_Global_Hardness_ev 3.0205

PM7_Global_Softness_ev 0.33107101473266015

PM7_Chemical_Potential_ev -7.0535

PM7_Electronigativity_ev 7.0535

PM7_Back_Donation_Energy_ev -0.755125

PM7_Electrophilicity_ev 8.235699759973514

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C5CC5)F)Oc6ccc(cc6)OCC[NH+]7CC(C7)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C1CC1)F

InChI 1/C30H27F2N3O2S/c31-14-18-16-35(17-18)11-12-36-21-4-6-22(7-5-21)37-28-24-9-10-27-26(15-33-34-27)29(24)38-30(28)23-8-3-20(32)13-25(23)19-1-2-19/h3-10,13,15,18-19H,1-2,11-12,14,16-17H2,(H,33,34)/p+1/fC30H28F2N3O2S/h34-35H/q+1

InChI_3D 1S/C30H27F2N3O2S/c31-14-18-16-35(17-18)11-12-36-21-4-6-22(7-5-21)37-28-24-9-10-27-26(15-33-34-27)29(24)38-30(28)23-8-3-20(32)13-25(23)19-1-2-19/h3-10,13,15,18-19H,1-2,11-12,14,16-17H2,(H,33,34)/p+1

AuxInfo 1/1/N:22,23,8,6,7,4,5,2,1,3,29,30,9,28,10,24,25,27,26,19,17,16,13,11,14,12,15,18,20,21,37,36,31,32,33,35,34,38/E:(1,2)(4,5)(6,7)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;s8d9;d11s12;s13d18;;s22;;;s14s22s23;s24s25;s27;;s29;d10;s15s31;s24s25s29;s16s18;s17s30;s19;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s33;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-2.5987,-.5126,0;-1.724,-2.011,0;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;-.5944,5.1074,0;.0999,.9951,0;-2.5998,-1.5178,0;1.5812,.3442,0;;.3291,-3.3135,0;1.3128,-3.134,0;2.8562,8.2119,0;4.1192,7.5759,0;.6651,-2.3696,0;3.8057,8.5254,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;-3.4634,-2.0219,0;6.417,9.3877,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7323,.4942,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;3.1601,-.9039,0;.3322,-3.8135,0;-.1639,-3.2299,0;1.7445,-2.8818,0;1.4864,-3.6029,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;.9844,-1.9848,0;3.6489,9.0002,0;5.3106,9.5489,0;5.6242,8.5994,0;1.6648,6.2389,0;1.3512,7.1885,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;3.3265,6.7876,0;

Duplicates CHEMBL5192103_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.sdf

Formula	C₃₀H₂₈F₂N₃O₂S
MW	532.63
InChIKey	SXBLSRHKDKPMPS-TVEKSIKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
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	6.2
logP	7.6856
PSA	79.82
MR	152.09
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.17856
PM7_Total_Energy_ev	-6308.75129
PM7_Electronic_Energy_ev	-60064.88485
PM7_Dipole_Debye	26.43531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	-4.033
PM7_COSMO_Area_square_ang	479.73
PM7_COSMO_Volue_cubic_ang	621.4
PM7_Electron_Affinity_ev	4.033
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	6.041
PM7_Global_Hardness_ev	3.0205
PM7_Global_Softness_ev	0.33107101473266015
PM7_Chemical_Potential_ev	-7.0535
PM7_Electronigativity_ev	7.0535
PM7_Back_Donation_Energy_ev	-0.755125
PM7_Electrophilicity_ev	8.235699759973514
OPENEYE_Name	2-(2-cyclopropyl-4-fluoro-phenyl)-3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C5CC5)F)Oc6ccc(cc6)OCC[NH+]7CC(C7)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C1CC1)F
InChI	1/C30H27F2N3O2S/c31-14-18-16-35(17-18)11-12-36-21-4-6-22(7-5-21)37-28-24-9-10-27-26(15-33-34-27)29(24)38-30(28)23-8-3-20(32)13-25(23)19-1-2-19/h3-10,13,15,18-19H,1-2,11-12,14,16-17H2,(H,33,34)/p+1/fC30H28F2N3O2S/h34-35H/q+1
InChI_3D	1S/C30H27F2N3O2S/c31-14-18-16-35(17-18)11-12-36-21-4-6-22(7-5-21)37-28-24-9-10-27-26(15-33-34-27)29(24)38-30(28)23-8-3-20(32)13-25(23)19-1-2-19/h3-10,13,15,18-19H,1-2,11-12,14,16-17H2,(H,33,34)/p+1
AuxInfo	1/1/N:22,23,8,6,7,4,5,2,1,3,29,30,9,28,10,24,25,27,26,19,17,16,13,11,14,12,15,18,20,21,37,36,31,32,33,35,34,38/E:(1,2)(4,5)(6,7)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;s8d9;d11s12;s13d18;;s22;;;s14s22s23;s24s25;s27;;s29;d10;s15s31;s24s25s29;s16s18;s17s30;s19;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s33;/rC:1.584,2.0818,0;-1.7306,-.0058,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-2.5987,-.5126,0;-1.724,-2.011,0;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;-.5944,5.1074,0;.0999,.9951,0;-2.5998,-1.5178,0;1.5812,.3442,0;;.3291,-3.3135,0;1.3128,-3.134,0;2.8562,8.2119,0;4.1192,7.5759,0;.6651,-2.3696,0;3.8057,8.5254,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;-3.4634,-2.0219,0;6.417,9.3877,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7323,.4942,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.0322,-.2634,0;-1.7201,-2.5109,0;3.1601,-.9039,0;.3322,-3.8135,0;-.1639,-3.2299,0;1.7445,-2.8818,0;1.4864,-3.6029,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;.9844,-1.9848,0;3.6489,9.0002,0;5.3106,9.5489,0;5.6242,8.5994,0;1.6648,6.2389,0;1.3512,7.1885,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;3.3265,6.7876,0;
Duplicates	CHEMBL5192103_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192103_p7.sdf