CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185389_p0 (2527171)

Formula C₂₇H₂₄FN₃O₃S

MW 489.56

InChIKey QHZTVITWAVIRCQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 6.1605

PSA 98.85

MR 140.727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.27768

PM7_Total_Energy_ev -5723.36822

PM7_Electronic_Energy_ev -49524.25024

PM7_Dipole_Debye 3.30372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 468.38

PM7_COSMO_Volue_cubic_ang 573.91

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 2.823767744479495

OPENEYE_Name 3-[3-[4-[2-[3-(fluoromethyl)azetidin-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)OCCN6CC(C6)CF

Canonical_SMILES FCC1CN(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)/f/h30H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;3.3506,6.5776,0;2.9072,7.9203,0;3.8003,7.4706,0;4.5873,9.0337,0;1.508,6.7137,0;.5584,6.4001,0;4.1854,-.0047,0;4.0799,.9981,0;2.4576,7.0272,0;-3.4767,-.0154,0;-1.2062,2.1598,0;-.3912,6.0866,0;5.0371,9.9269,0;.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;3.7972,6.3527,0;3.1258,6.131,0;2.4607,8.1452,0;3.1321,8.3669,0;4.2469,7.2458,0;5.0339,8.8088,0;4.1408,9.2585,0;1.3512,7.1885,0;1.6648,6.2389,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;-3.9081,-.2681,0;

Duplicates CHEMBL5185389_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.sdf

Formula	C₂₇H₂₄FN₃O₃S
MW	489.56
InChIKey	QHZTVITWAVIRCQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	6.1605
PSA	98.85
MR	140.727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.27768
PM7_Total_Energy_ev	-5723.36822
PM7_Electronic_Energy_ev	-49524.25024
PM7_Dipole_Debye	3.30372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	468.38
PM7_COSMO_Volue_cubic_ang	573.91
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	2.823767744479495
OPENEYE_Name	3-[3-[4-[2-[3-(fluoromethyl)azetidin-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)OCCN6CC(C6)CF
Canonical_SMILES	FCC1CN(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)/f/h30H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;;3.3506,6.5776,0;2.9072,7.9203,0;3.8003,7.4706,0;4.5873,9.0337,0;1.508,6.7137,0;.5584,6.4001,0;4.1854,-.0047,0;4.0799,.9981,0;2.4576,7.0272,0;-3.4767,-.0154,0;-1.2062,2.1598,0;-.3912,6.0866,0;5.0371,9.9269,0;.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;3.7972,6.3527,0;3.1258,6.131,0;2.4607,8.1452,0;3.1321,8.3669,0;4.2469,7.2458,0;5.0339,8.8088,0;4.1408,9.2585,0;1.3512,7.1885,0;1.6648,6.2389,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;-3.9081,-.2681,0;
Duplicates	CHEMBL5185389_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185389_p0.sdf