CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193428_p0 (2535926)

Formula C₃₀H₂₅F₃N₄O₂S

MW 562.61

InChIKey ZSSGAQNREJBUPZ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 7.64988

PSA 102.41

MR 152.925

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.18463

PM7_Total_Energy_ev -6927.70149

PM7_Electronic_Energy_ev -61246.06229

PM7_Dipole_Debye 7.51897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 534.58

PM7_COSMO_Volue_cubic_ang 639

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.8631300105138653

OPENEYE_Name 2-[1-[2-[4-[[2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]ethyl]azetidin-3-yl]acetonitrile

SMILES C(#N)CC1CN(C1)CCOc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)F)cn[nH]5

Canonical_SMILES N#CCC1CN(C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/f/h36H

InChI_3D 1S/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)

AuxInfo 1/1/N:26,9,7,8,5,6,3,2,4,27,1,28,29,10,11,23,24,25,20,18,17,14,12,13,15,16,19,21,22,30,37,38,39,31,32,33,34,36,35,40/E:(3,4)(5,6)(16,17)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;s9d10;d12s13;s14d19;;;s23s24;;s1s25;;s28;s15s26;t1;d11;s16s32;s23s24s28;s17s19;s18s29;s20;s30;s30;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:5.0371,9.9269,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;3.3506,6.5776,0;2.9072,7.9203,0;3.8003,7.4706,0;.2347,-2.8714,0;4.5873,9.0337,0;1.508,6.7137,0;.5584,6.4001,0;-.6344,-2.3769,0;5.4868,10.82,0;4.1854,-.0047,0;4.0799,.9981,0;2.4576,7.0272,0;-1.2062,2.1598,0;-.3912,6.0866,0;-4.1111,-2.4001,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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;

Duplicates CHEMBL5193428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.sdf

Formula	C₃₀H₂₅F₃N₄O₂S
MW	562.61
InChIKey	ZSSGAQNREJBUPZ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	7.64988
PSA	102.41
MR	152.925
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.18463
PM7_Total_Energy_ev	-6927.70149
PM7_Electronic_Energy_ev	-61246.06229
PM7_Dipole_Debye	7.51897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	534.58
PM7_COSMO_Volue_cubic_ang	639
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.8631300105138653
OPENEYE_Name	2-[1-[2-[4-[[2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]ethyl]azetidin-3-yl]acetonitrile
SMILES	C(#N)CC1CN(C1)CCOc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)F)cn[nH]5
Canonical_SMILES	N#CCC1CN(C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/f/h36H
InChI_3D	1S/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)
AuxInfo	1/1/N:26,9,7,8,5,6,3,2,4,27,1,28,29,10,11,23,24,25,20,18,17,14,12,13,15,16,19,21,22,30,37,38,39,31,32,33,34,36,35,40/E:(3,4)(5,6)(16,17)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;s9d10;d12s13;s14d19;;;s23s24;;s1s25;;s28;s15s26;t1;d11;s16s32;s23s24s28;s17s19;s18s29;s20;s30;s30;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:5.0371,9.9269,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;3.3506,6.5776,0;2.9072,7.9203,0;3.8003,7.4706,0;.2347,-2.8714,0;4.5873,9.0337,0;1.508,6.7137,0;.5584,6.4001,0;-.6344,-2.3769,0;5.4868,10.82,0;4.1854,-.0047,0;4.0799,.9981,0;2.4576,7.0272,0;-1.2062,2.1598,0;-.3912,6.0866,0;-4.1111,-2.4001,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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;
Duplicates	CHEMBL5193428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p0.sdf