CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195043_p7 (2537706)

Formula C₃₃H₃₇F₂N₁₀OS

MW 659.78

InChIKey CLVKLHYQSCMHQX-APAJQJNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.43

logP 5.4944

PSA 159.71

MR 181.364

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.06459

PM7_Total_Energy_ev -7809.10392

PM7_Electronic_Energy_ev -78304.05693

PM7_Dipole_Debye 52.50681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 624.52

PM7_COSMO_Volue_cubic_ang 758.42

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 5.854

PM7_Global_Hardness_ev 2.927

PM7_Global_Softness_ev 0.341646737273659

PM7_Chemical_Potential_ev -6.852

PM7_Electronigativity_ev 6.852

PM7_Back_Donation_Energy_ev -0.73175

PM7_Electrophilicity_ev 8.020140758455756

OPENEYE_Name [(3~{S},4~{S})-8-[5-[[2-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium

SMILES c1cnc(cc1Sc2cnc(cn2)N3CCC4(CC3)COC(C4[NH3+])C)Nc5ncc(c(n5)c6cc7c(c(c6)F)nc(n7C(C)C)C)F

Canonical_SMILES C[C@@H]1OCC2([C@@H]1[NH3+])CCN(CC2)c1cnc(cn1)Sc1ccnc(c1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F

InChI 1/C33H36F2N10OS/c1-18(2)45-20(4)41-30-23(34)11-21(12-25(30)45)29-24(35)14-40-32(43-29)42-26-13-22(5-8-37-26)47-28-16-38-27(15-39-28)44-9-6-33(7-10-44)17-46-19(3)31(33)36/h5,8,11-16,18-19,31H,6-7,9-10,17,36H2,1-4H3,(H,37,40,42,43)/p+1/fC33H37F2N10OS/h36,42H/q+1

InChI_3D 1S/C33H36F2N10OS/c1-18(2)45-20(4)41-30-23(34)11-21(12-25(30)45)29-24(35)14-40-32(43-29)42-26-13-22(5-8-37-26)47-28-16-38-27(15-39-28)44-9-6-33(7-10-44)17-46-19(3)31(33)36/h5,8,11-16,18-19,31H,6-7,9-10,17,36H2,1-4H3,(H,37,40,42,43)/p+1/t19-,31+/m0/s1

AuxInfo 1/1/N:31,32,30,29,1,21,22,5,23,24,3,2,4,6,7,8,25,33,27,19,9,14,12,13,11,17,16,18,15,10,26,20,28,45,46,42,35,34,36,37,38,43,39,41,40,44,47/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;d2s3;;s2d10;d3s10;d6;s1d4;s9s13;d7;s4;s8;;;;;s21;s22;;;s26;s21s22s25s26;s19;s27;;;s31s32;d8s16;s5d17;s7d18;s6d20;s10d19;d15s20;s11s19s33;s16s23s24;s26;s17s20;s25s27;s12;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s42;s42;s43;s42;/rC:-4.0074,-1.7322,0;-6.0194,-5.1893,0;-7.533,-6.0574,0;-5.5074,-.8604,0;-4.5125,-2.6013,0;-9.0225,-3.4497,0;-1.5025,-.8718,0;-2.5024,.866,0;-7.025,-5.1893,0;-6.0354,-6.9353,0;-5.5267,-6.0661,0;-7.0353,-6.9255,0;-8.5225,-4.3216,0;-4.5074,-.8662,0;-7.5225,-4.3218,0;-1,-.0014,0;-6.0125,-1.7295,0;-3.0049,-.0045,0;-4.4434,-7.2835,0;-7.5176,-2.5867,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.5803,-7.7885,0;5.3113,.3331,0;-3.0488,-4.9519,0;-4.4607,-4.8696,0;-3.7959,-5.6167,0;-1.5024,.8632,0;-5.5176,-2.6043,0;-2.5075,-.8777,0;-8.5225,-2.578,0;-5.3659,-7.6877,0;-7.0176,-3.4587,0;-4.543,-6.2814,0;;3.3126,2.4166,0;-7.0125,-1.7236,0;3.575,-.5016,0;-7.5409,-7.7883,0;-9.0238,-5.1869,0;-4.0049,-.0016,0;-3.5074,-1.7329,0;-5.7668,-4.7578,0;-8.033,-6.0552,0;-5.7556,-.4263,0;-4.2624,-3.0343,0;-9.5225,-3.4497,0;-1.2513,-1.3041,0;-2.7518,1.2993,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.3278,-7.3569,0;-3.8328,-8.22,0;-3.1488,-8.041,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-3.3812,-4.5784,0;-2.7165,-5.3254,0;-2.6753,-4.6195,0;-4.8342,-5.202,0;-4.0871,-4.5372,0;-4.793,-4.4961,0;-3.4635,-5.9902,0;3.7704,2.2155,0;2.8548,2.6177,0;-7.26,-1.2892,0;3.5137,2.8744,0;

Duplicates CHEMBL5195043_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.sdf

Formula	C₃₃H₃₇F₂N₁₀OS
MW	659.78
InChIKey	CLVKLHYQSCMHQX-APAJQJNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.43
logP	5.4944
PSA	159.71
MR	181.364
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.06459
PM7_Total_Energy_ev	-7809.10392
PM7_Electronic_Energy_ev	-78304.05693
PM7_Dipole_Debye	52.50681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	624.52
PM7_COSMO_Volue_cubic_ang	758.42
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	5.854
PM7_Global_Hardness_ev	2.927
PM7_Global_Softness_ev	0.341646737273659
PM7_Chemical_Potential_ev	-6.852
PM7_Electronigativity_ev	6.852
PM7_Back_Donation_Energy_ev	-0.73175
PM7_Electrophilicity_ev	8.020140758455756
OPENEYE_Name	[(3~{S},4~{S})-8-[5-[[2-[[5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cnc(cc1Sc2cnc(cn2)N3CCC4(CC3)COC(C4[NH3+])C)Nc5ncc(c(n5)c6cc7c(c(c6)F)nc(n7C(C)C)C)F
Canonical_SMILES	C[C@@H]1OCC2([C@@H]1[NH3+])CCN(CC2)c1cnc(cn1)Sc1ccnc(c1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI	1/C33H36F2N10OS/c1-18(2)45-20(4)41-30-23(34)11-21(12-25(30)45)29-24(35)14-40-32(43-29)42-26-13-22(5-8-37-26)47-28-16-38-27(15-39-28)44-9-6-33(7-10-44)17-46-19(3)31(33)36/h5,8,11-16,18-19,31H,6-7,9-10,17,36H2,1-4H3,(H,37,40,42,43)/p+1/fC33H37F2N10OS/h36,42H/q+1
InChI_3D	1S/C33H36F2N10OS/c1-18(2)45-20(4)41-30-23(34)11-21(12-25(30)45)29-24(35)14-40-32(43-29)42-26-13-22(5-8-37-26)47-28-16-38-27(15-39-28)44-9-6-33(7-10-44)17-46-19(3)31(33)36/h5,8,11-16,18-19,31H,6-7,9-10,17,36H2,1-4H3,(H,37,40,42,43)/p+1/t19-,31+/m0/s1
AuxInfo	1/1/N:31,32,30,29,1,21,22,5,23,24,3,2,4,6,7,8,25,33,27,19,9,14,12,13,11,17,16,18,15,10,26,20,28,45,46,42,35,34,36,37,38,43,39,41,40,44,47/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;d2s3;;s2d10;d3s10;d6;s1d4;s9s13;d7;s4;s8;;;;;s21;s22;;;s26;s21s22s25s26;s19;s27;;;s31s32;d8s16;s5d17;s7d18;s6d20;s10d19;d15s20;s11s19s33;s16s23s24;s26;s17s20;s25s27;s12;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s42;s42;s43;s42;/rC:-4.0074,-1.7322,0;-6.0194,-5.1893,0;-7.533,-6.0574,0;-5.5074,-.8604,0;-4.5125,-2.6013,0;-9.0225,-3.4497,0;-1.5025,-.8718,0;-2.5024,.866,0;-7.025,-5.1893,0;-6.0354,-6.9353,0;-5.5267,-6.0661,0;-7.0353,-6.9255,0;-8.5225,-4.3216,0;-4.5074,-.8662,0;-7.5225,-4.3218,0;-1,-.0014,0;-6.0125,-1.7295,0;-3.0049,-.0045,0;-4.4434,-7.2835,0;-7.5176,-2.5867,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.5803,-7.7885,0;5.3113,.3331,0;-3.0488,-4.9519,0;-4.4607,-4.8696,0;-3.7959,-5.6167,0;-1.5024,.8632,0;-5.5176,-2.6043,0;-2.5075,-.8777,0;-8.5225,-2.578,0;-5.3659,-7.6877,0;-7.0176,-3.4587,0;-4.543,-6.2814,0;;3.3126,2.4166,0;-7.0125,-1.7236,0;3.575,-.5016,0;-7.5409,-7.7883,0;-9.0238,-5.1869,0;-4.0049,-.0016,0;-3.5074,-1.7329,0;-5.7668,-4.7578,0;-8.033,-6.0552,0;-5.7556,-.4263,0;-4.2624,-3.0343,0;-9.5225,-3.4497,0;-1.2513,-1.3041,0;-2.7518,1.2993,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-3.3278,-7.3569,0;-3.8328,-8.22,0;-3.1488,-8.041,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;-3.3812,-4.5784,0;-2.7165,-5.3254,0;-2.6753,-4.6195,0;-4.8342,-5.202,0;-4.0871,-4.5372,0;-4.793,-4.4961,0;-3.4635,-5.9902,0;3.7704,2.2155,0;2.8548,2.6177,0;-7.26,-1.2892,0;3.5137,2.8744,0;
Duplicates	CHEMBL5195043_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195043_p7.sdf