CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188343_p7 (2530318)

Formula C₃₀H₂₈F₄N₃O₂S

MW 570.63

InChIKey AIQSNENHHRHAQP-CYZFTNTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.8

logP 8.0577

PSA 79.82

MR 153.748

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.02293

PM7_Total_Energy_ev -7241.31425

PM7_Electronic_Energy_ev -63465.64235

PM7_Dipole_Debye 42.42149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -4.247

PM7_COSMO_Area_square_ang 543.68

PM7_COSMO_Volue_cubic_ang 645.74

PM7_Electron_Affinity_ev 4.247

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 5.697

PM7_Global_Hardness_ev 2.8485

PM7_Global_Softness_ev 0.35106196243637

PM7_Chemical_Potential_ev -7.0955

PM7_Electronigativity_ev 7.0955

PM7_Back_Donation_Energy_ev -0.712125

PM7_Electrophilicity_ev 8.837303888011235

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)COCC[NH+]6CC(C6)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOCc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/p+1/fC30H28F4N3O2S/h36-37H/q+1

InChI_3D 1S/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:25,3,4,8,6,7,2,1,5,28,29,9,27,10,22,23,26,14,24,19,17,13,11,12,15,16,18,20,21,30,37,36,38,39,31,32,33,35,34,40/E:(2,3)(5,6)(15,16)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s10;s2;s3d4;s9d13;s5d12;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;s14;s24;;s28;s15s25;d10;s16s31;s22s23s28;s17s18;s26s29;s19;s27;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:1.584,2.0818,0;-2.3783,-.3839,0;.1539,4.444,0;-1.5449,4.7966,0;2.5923,2.0818,0;-.0504,3.4598,0;-1.7492,3.8124,0;-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;-.5944,5.1074,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-4.8388,8.0309,0;-6.0211,7.2551,0;-5.8179,8.2342,0;.2347,-2.8714,0;-.3912,6.0866,0;-7.5313,8.5898,0;-3.3285,6.6962,0;-2.3494,6.493,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-5.042,7.0519,0;-1.2062,2.1598,0;-1.3703,6.2898,0;-4.1111,-2.4001,0;-8.5105,8.793,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;.6285,4.6015,0;-1.9176,5.1299,0;2.8429,2.5145,0;.3238,3.1281,0;-2.2244,3.657,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-4.7372,8.5205,0;-4.3492,7.9293,0;-6.1227,6.7655,0;-6.5106,7.3567,0;-5.7162,8.7237,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.2895,6.5761,0;.0984,5.9849,0;-7.4297,9.0794,0;-7.6329,8.1002,0;-3.4302,6.2067,0;-3.2269,7.1858,0;-2.451,6.0034,0;-2.2478,6.9826,0;4.4515,1.3327,0;-5.1436,6.5623,0;

Duplicates CHEMBL5188343_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.sdf

Formula	C₃₀H₂₈F₄N₃O₂S
MW	570.63
InChIKey	AIQSNENHHRHAQP-CYZFTNTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.8
logP	8.0577
PSA	79.82
MR	153.748
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.02293
PM7_Total_Energy_ev	-7241.31425
PM7_Electronic_Energy_ev	-63465.64235
PM7_Dipole_Debye	42.42149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-4.247
PM7_COSMO_Area_square_ang	543.68
PM7_COSMO_Volue_cubic_ang	645.74
PM7_Electron_Affinity_ev	4.247
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	5.697
PM7_Global_Hardness_ev	2.8485
PM7_Global_Softness_ev	0.35106196243637
PM7_Chemical_Potential_ev	-7.0955
PM7_Electronigativity_ev	7.0955
PM7_Back_Donation_Energy_ev	-0.712125
PM7_Electrophilicity_ev	8.837303888011235
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxymethyl]phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)COCC[NH+]6CC(C6)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOCc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/p+1/fC30H28F4N3O2S/h36-37H/q+1
InChI_3D	1S/C30H27F4N3O2S/c1-30(33,34)25-12-20(32)4-7-22(25)29-27(23-8-9-26-24(14-35-36-26)28(23)40-29)39-21-5-2-18(3-6-21)17-38-11-10-37-15-19(13-31)16-37/h2-9,12,14,19H,10-11,13,15-17H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:25,3,4,8,6,7,2,1,5,28,29,9,27,10,22,23,26,14,24,19,17,13,11,12,15,16,18,20,21,30,37,36,38,39,31,32,33,35,34,40/E:(2,3)(5,6)(15,16)(33,34)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s10;s2;s3d4;s9d13;s5d12;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;s14;s24;;s28;s15s25;d10;s16s31;s22s23s28;s17s18;s26s29;s19;s27;s30;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:1.584,2.0818,0;-2.3783,-.3839,0;.1539,4.444,0;-1.5449,4.7966,0;2.5923,2.0818,0;-.0504,3.4598,0;-1.7492,3.8124,0;-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;-.5944,5.1074,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-4.8388,8.0309,0;-6.0211,7.2551,0;-5.8179,8.2342,0;.2347,-2.8714,0;-.3912,6.0866,0;-7.5313,8.5898,0;-3.3285,6.6962,0;-2.3494,6.493,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-5.042,7.0519,0;-1.2062,2.1598,0;-1.3703,6.2898,0;-4.1111,-2.4001,0;-8.5105,8.793,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;.6285,4.6015,0;-1.9176,5.1299,0;2.8429,2.5145,0;.3238,3.1281,0;-2.2244,3.657,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-4.7372,8.5205,0;-4.3492,7.9293,0;-6.1227,6.7655,0;-6.5106,7.3567,0;-5.7162,8.7237,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.2895,6.5761,0;.0984,5.9849,0;-7.4297,9.0794,0;-7.6329,8.1002,0;-3.4302,6.2067,0;-3.2269,7.1858,0;-2.451,6.0034,0;-2.2478,6.9826,0;4.4515,1.3327,0;-5.1436,6.5623,0;
Duplicates	CHEMBL5188343_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188343_p7.sdf