CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185389_p7 (2527172)

Formula C₂₇H₂₅FN₃O₃S

MW 490.57

InChIKey QHZTVITWAVIRCQ-MEGINTNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 6.3747

PSA 100.05

MR 141.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.2827

PM7_Total_Energy_ev -5730.23993

PM7_Electronic_Energy_ev -52004.71735

PM7_Dipole_Debye 24.73424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.172

PM7_LUMO_Energy_ev -3.974

PM7_COSMO_Area_square_ang 446.6

PM7_COSMO_Volue_cubic_ang 572.54

PM7_Electron_Affinity_ev 3.974

PM7_Ionization_Energy_ev 10.172

PM7_Energy_Gap_ev 6.198

PM7_Global_Hardness_ev 3.099

PM7_Global_Softness_ev 0.32268473701193934

PM7_Chemical_Potential_ev -7.073

PM7_Electronigativity_ev 7.073

PM7_Back_Donation_Energy_ev -0.77475

PM7_Electrophilicity_ev 8.071527750887382

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

SMILES c1cc(cc(c1)O)c2c(c3ccc4c(c3s2)cn[nH]4)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1cccc(c1)O

InChI 1/C27H24FN3O3S/c28-13-17-15-31(16-17)10-11-33-20-4-6-21(7-5-20)34-25-22-8-9-24-23(14-29-30-24)27(22)35-26(25)18-2-1-3-19(32)12-18/h1-9,12,14,17,32H,10-11,13,15-16H2,(H,29,30)/p+1/fC27H25FN3O3S/h30-31H/q+1

InChI_3D 1S/C27H24FN3O3S/c28-13-17-15-31(16-17)10-11-33-20-4-6-21(7-5-20)34-25-22-8-9-24-23(14-29-30-24)27(22)35-26(25)18-2-1-3-19(32)12-18/h1-9,12,14,17,32H,10-11,13,15-16H2,(H,29,30)/p+1

AuxInfo 1/1/N:1,3,5,8,9,6,7,2,4,26,27,10,25,11,22,23,24,14,18,17,16,12,13,15,19,21,20,34,28,29,30,31,33,32,35/E:(4,5)(6,7)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;;;s2;s11;s3d10;s4d13;s6d7;s8d9;d5s10;s12;d12s13;s14d19;;;s22s23;s24;;s26;d11;s15s28;s22s23s26;s18;s16s19;s17s27;s25;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s31;s30;/rC:-1.7217,-2.0121,0;1.584,2.0818,0;-.8602,-1.5042,0;2.5923,2.0818,0;-2.5953,-1.515,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-1.7373,-.007,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;-2.6076,-.5099,0;.0999,.9951,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;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;-3.4767,-.0154,0;-1.2062,2.1598,0;-.3912,6.0866,0;6.417,9.3877,0;.9156,-.4022,0;-1.7178,-2.5121,0;1.3344,2.5151,0;-.4257,-1.7515,0;2.8429,2.5145,0;-3.026,-1.769,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-1.7389,.493,0;3.1601,-.9039,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;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;-3.9081,-.2681,0;3.3265,6.7876,0;

Duplicates CHEMBL5185389_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.sdf

Formula	C₂₇H₂₅FN₃O₃S
MW	490.57
InChIKey	QHZTVITWAVIRCQ-MEGINTNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	6.3747
PSA	100.05
MR	141.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.2827
PM7_Total_Energy_ev	-5730.23993
PM7_Electronic_Energy_ev	-52004.71735
PM7_Dipole_Debye	24.73424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.172
PM7_LUMO_Energy_ev	-3.974
PM7_COSMO_Area_square_ang	446.6
PM7_COSMO_Volue_cubic_ang	572.54
PM7_Electron_Affinity_ev	3.974
PM7_Ionization_Energy_ev	10.172
PM7_Energy_Gap_ev	6.198
PM7_Global_Hardness_ev	3.099
PM7_Global_Softness_ev	0.32268473701193934
PM7_Chemical_Potential_ev	-7.073
PM7_Electronigativity_ev	7.073
PM7_Back_Donation_Energy_ev	-0.77475
PM7_Electrophilicity_ev	8.071527750887382
OPENEYE_Name	3-[3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-6~{H}-thieno[2,3-e]indazol-2-yl]phenol
SMILES	c1cc(cc(c1)O)c2c(c3ccc4c(c3s2)cn[nH]4)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1cccc(c1)O
InChI	1/C27H24FN3O3S/c28-13-17-15-31(16-17)10-11-33-20-4-6-21(7-5-20)34-25-22-8-9-24-23(14-29-30-24)27(22)35-26(25)18-2-1-3-19(32)12-18/h1-9,12,14,17,32H,10-11,13,15-16H2,(H,29,30)/p+1/fC27H25FN3O3S/h30-31H/q+1
InChI_3D	1S/C27H24FN3O3S/c28-13-17-15-31(16-17)10-11-33-20-4-6-21(7-5-20)34-25-22-8-9-24-23(14-29-30-24)27(22)35-26(25)18-2-1-3-19(32)12-18/h1-9,12,14,17,32H,10-11,13,15-16H2,(H,29,30)/p+1
AuxInfo	1/1/N:1,3,5,8,9,6,7,2,4,26,27,10,25,11,22,23,24,14,18,17,16,12,13,15,19,21,20,34,28,29,30,31,33,32,35/E:(4,5)(6,7)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s7;;;s2;s11;s3d10;s4d13;s6d7;s8d9;d5s10;s12;d12s13;s14d19;;;s22s23;s24;;s26;d11;s15s28;s22s23s26;s18;s16s19;s17s27;s25;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s31;s30;/rC:-1.7217,-2.0121,0;1.584,2.0818,0;-.8602,-1.5042,0;2.5923,2.0818,0;-2.5953,-1.515,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-1.7373,-.007,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;-2.6076,-.5099,0;.0999,.9951,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;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;-3.4767,-.0154,0;-1.2062,2.1598,0;-.3912,6.0866,0;6.417,9.3877,0;.9156,-.4022,0;-1.7178,-2.5121,0;1.3344,2.5151,0;-.4257,-1.7515,0;2.8429,2.5145,0;-3.026,-1.769,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-1.7389,.493,0;3.1601,-.9039,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;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;-3.9081,-.2681,0;3.3265,6.7876,0;
Duplicates	CHEMBL5185389_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p7.sdf